1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol

C91H146N6O17S2 — CID 161094823

IUPAC1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CNCc1ccccc1.CCCCOCC(O)CNc1ccccn1.CCCCOCC(O)COCc1ccccc1.CCCCOCC(O)COCc1ccccn1.CCCCOCC(O)COc1ccccn1.CCCCOCC(O)CSCc1ccccc1.CCCCOCC(O)CSc1ccccn1
InChIInChI=1S/C14H23NO2.C14H22O3.C14H22O2S.C13H21NO3.C12H20N2O2.C12H19NO3.C12H19NO2S/c1-2-3-9-17-12-14(16)11-15-10-13-7-5-4-6-8-13;1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13;1-2-3-9-16-10-14(15)12-17-11-13-7-5-4-6-8-13;1-2-3-8-16-10-13(15)11-17-9-12-6-4-5-7-14-12;1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12;2*1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-8,14-16H,2-3,9-12H2,1H3;2*4-8,14-15H,2-3,9-12H2,1H3;4-7,13,15H,2-3,8-11H2,1H3;4-7,11,15H,2-3,8-10H2,1H3,(H,13,14);2*4-7,11,14H,2-3,8-10H2,1H3
InChIKeyUHQPQXKLWMVUHZ-UHFFFAOYSA-N
MW1660.33 g/mol
LogP14.87
Rot. Bonds60

About 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol

1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol (PubChem CID 161094823) has the molecular formula C91H146N6O17S2 and a molecular weight of 1660.33 g/mol. Its IUPAC name is 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
PubChem CID161094823
Molecular FormulaC91H146N6O17S2
Molecular Weight1660.33 g/mol
Exact Mass1659.02
IUPAC Name1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol
SMILESCCCCOCC(O)CNCc1ccccc1.CCCCOCC(O)CNc1ccccn1.CCCCOCC(O)COCc1ccccc1.CCCCOCC(O)COCc1ccccn1.CCCCOCC(O)COc1ccccn1.CCCCOCC(O)CSCc1ccccc1.CCCCOCC(O)CSc1ccccn1
InChIInChI=1S/C14H23NO2.C14H22O3.C14H22O2S.C13H21NO3.C12H20N2O2.C12H19NO3.C12H19NO2S/c1-2-3-9-17-12-14(16)11-15-10-13-7-5-4-6-8-13;1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13;1-2-3-9-16-10-14(15)12-17-11-13-7-5-4-6-8-13;1-2-3-8-16-10-13(15)11-17-9-12-6-4-5-7-14-12;1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12;2*1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-8,14-16H,2-3,9-12H2,1H3;2*4-8,14-15H,2-3,9-12H2,1H3;4-7,13,15H,2-3,8-11H2,1H3;4-7,11,15H,2-3,8-10H2,1H3,(H,13,14);2*4-7,11,14H,2-3,8-10H2,1H3
InChIKeyUHQPQXKLWMVUHZ-UHFFFAOYSA-N
XLogP14.87
TPSA309.53 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds60
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001660.33
LogP ≤ 514.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[5-(2-Hydroxy-1-phenylethyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
CID 59443636
2-[4-[[5-Phenoxy-6-[[4-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
CID 68236040
2-Amino-4-[6-(2-hydroxyethoxy)-3-pyridinyl]-6-[[6-(pyridin-4-ylamino)-2-pyridinyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 70899071
1-[4-[[5-Phenoxy-6-[[4-(2-phenylethyl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]sulfanyl-pyridin-2-ylmethyl]piperidin-1-yl]ethanol
CID 87380722
N-(2,3-dihydroxy-1-methylboranylidenepropyl)-N'-[5-(2-hydroxy-1-phenylethyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]ethanimidamide
CID 145626144
N-(2,3-dihydroxy-1-methylboranylidenepropyl)-N'-[5-(2-hydroxy-2-methylpropyl)sulfanyl-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]ethanimidamide;ethane;1-[(5Z)-5-[[5-(2-hydroxypropylsulfanyl)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]imino]-4H-1,4,2-thiazaborol-3-yl]ethane-1,2-diol
CID 145669664
2-[2-[[2-[6-[3-[(6-Methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
CID 146424642
2-(4-Tert-butylanilino)ethanol;tert-butylbenzene;bis(1-tert-butyl-4-(2-methylsulfonylethyl)benzene);2-(4-tert-butylphenoxy)ethanol;2-(4-tert-butylphenyl)ethanesulfonamide;2-(4-tert-butylphenyl)ethanol;(4-tert-butylphenyl)methanol;2-[(4-tert-butylphenyl)methoxy]ethanol;3-tert-butylpyridine;2-[(5-tert-butyl-2-pyridinyl)amino]ethanol;2-(5-tert-butyl-2-pyridinyl)ethanol;(5-tert-butyl-2-pyridinyl)methanol;2-[(5-tert-butyl-2-pyridinyl)methoxy]ethanol;2-[(5-tert-butyl-2-pyridinyl)oxy]ethanol
CID 157167250
1-(benzylamino)-3-butoxypropan-2-ol;1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea
CID 157578599
1-(benzylamino)-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea
CID 157856503
1-(Benzylamino)-3-[3-[methoxy(dimethyl)silyl]propoxy]propan-2-ol;1-benzylsulfanyl-3-[3-[methoxy(dimethyl)silyl]propoxy]propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-phenylmethoxypropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylamino)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-(pyridin-2-ylmethoxy)propan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-yloxypropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-pyridin-2-ylsulfanylpropan-2-ol;1-[3-[methoxy(dimethyl)silyl]propoxy]-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]propan-2-ol
CID 158462500
1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea
CID 158712061

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol (CID 161094823) is 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol is CCCCOCC(O)CNCc1ccccc1.CCCCOCC(O)CNc1ccccn1.CCCCOCC(O)COCc1ccccc1.CCCCOCC(O)COCc1ccccn1.CCCCOCC(O)COc1ccccn1.CCCCOCC(O)CSCc1ccccc1.CCCCOCC(O)CSc1ccccn1.
What is the InChIKey of 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
The InChIKey is UHQPQXKLWMVUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C14H22O3.C14H22O2S.C13H21NO3.C12H20N2O2.C12H19NO3.C12H19NO2S/c1-2-3-9-17-12-14(16)11-15-10-13-7-5-4-6-8-13;1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13;1-2-3-9-16-10-14(15)12-17-11-13-7-5-4-6-8-13;1-2-3-8-16-10-13(15)11-17-9-12-6-4-5-7-14-12;1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12;2*1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12/h4-8,14-16H,2-3,9-12H2,1H3;2*4-8,14-15H,2-3,9-12H2,1H3;4-7,13,15H,2-3,8-11H2,1H3;4-7,11,15H,2-3,8-10H2,1H3,(H,13,14);2*4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol?
1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol has a molecular weight of 1660.33 g/mol, XLogP of 14.87, 60 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3-butoxypropan-2-ol;1-benzylsulfanyl-3-butoxypropan-2-ol;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 161094823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).