1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane

C52H117N3O18 — CID 162174946

IUPAC1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane
SMILESC.CCCCOCC(O)CN(C)CC(O)C(O)C(O)C(O)CC.CCCCOCC(O)CN(CC(C)O)CC(C)O.CCCCOCC(O)CNC(CC)(CO)CO.CCCCOCC(O)COCC(O)CC
InChIInChI=1S/C15H33NO6.C13H29NO4.C12H27NO4.C11H24O4.CH4/c1-4-6-7-22-10-11(17)8-16(3)9-13(19)15(21)14(20)12(18)5-2;1-4-5-6-18-10-13(17)9-14(7-11(2)15)8-12(3)16;1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15;1-3-5-6-14-8-11(13)9-15-7-10(12)4-2;/h11-15,17-21H,4-10H2,1-3H3;11-13,15-17H,4-10H2,1-3H3;11,13-16H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;1H4
InChIKeyZOGPZFTYMRRFEA-UHFFFAOYSA-N
MW1072.51 g/mol
LogP0.65
Rot. Bonds45

About 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane

1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane (PubChem CID 162174946) has the molecular formula C52H117N3O18 and a molecular weight of 1072.51 g/mol. Its IUPAC name is 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane.

Molecular Properties

Compound Name1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane
PubChem CID162174946
Molecular FormulaC52H117N3O18
Molecular Weight1072.51 g/mol
Exact Mass1071.83
IUPAC Name1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane
SMILESC.CCCCOCC(O)CN(C)CC(O)C(O)C(O)C(O)CC.CCCCOCC(O)CN(CC(C)O)CC(C)O.CCCCOCC(O)CNC(CC)(CO)CO.CCCCOCC(O)COCC(O)CC
InChIInChI=1S/C15H33NO6.C13H29NO4.C12H27NO4.C11H24O4.CH4/c1-4-6-7-22-10-11(17)8-16(3)9-13(19)15(21)14(20)12(18)5-2;1-4-5-6-18-10-13(17)9-14(7-11(2)15)8-12(3)16;1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15;1-3-5-6-14-8-11(13)9-15-7-10(12)4-2;/h11-15,17-21H,4-10H2,1-3H3;11-13,15-17H,4-10H2,1-3H3;11,13-16H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;1H4
InChIKeyZOGPZFTYMRRFEA-UHFFFAOYSA-N
XLogP0.65
TPSA327.65 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.51
LogP ≤ 50.65
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol
CID 107865217
(2R)-1-butoxybutan-2-ol
CID 27255938
1-butoxy-3-(2-methylpentan-3-ylamino)propan-2-ol
CID 107262665
2-[(3-heptadecoxy-2-hydroxypropyl)amino]-2-methylpropane-1,3-diol
CID 59593571
2-[[3-(diethylamino)-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517803
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861
3-[3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-hydroxypropyl)amino]-2-hydroxypropoxy]propyl-trimethoxysilanuide
CID 148726812
1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one
CID 175633672
2-ethyl-2-[[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]amino]propane-1,3-diol
CID 4834530
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046
1-butoxy-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 107262659

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane?
The IUPAC name of 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane (CID 162174946) is 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane.
What is the SMILES notation for 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane?
The canonical SMILES for 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane is C.CCCCOCC(O)CN(C)CC(O)C(O)C(O)C(O)CC.CCCCOCC(O)CN(CC(C)O)CC(C)O.CCCCOCC(O)CNC(CC)(CO)CO.CCCCOCC(O)COCC(O)CC.
What is the InChIKey of 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane?
The InChIKey is ZOGPZFTYMRRFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO6.C13H29NO4.C12H27NO4.C11H24O4.CH4/c1-4-6-7-22-10-11(17)8-16(3)9-13(19)15(21)14(20)12(18)5-2;1-4-5-6-18-10-13(17)9-14(7-11(2)15)8-12(3)16;1-3-5-6-17-8-11(16)7-13-12(4-2,9-14)10-15;1-3-5-6-14-8-11(13)9-15-7-10(12)4-2;/h11-15,17-21H,4-10H2,1-3H3;11-13,15-17H,4-10H2,1-3H3;11,13-16H,3-10H2,1-2H3;10-13H,3-9H2,1-2H3;1H4.
What are the key properties of 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane?
1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane has a molecular weight of 1072.51 g/mol, XLogP of 0.65, 45 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxypropyl)amino]-3-butoxypropan-2-ol;1-(3-butoxy-2-hydroxypropoxy)butan-2-ol;2-[(3-butoxy-2-hydroxypropyl)amino]-2-ethylpropane-1,3-diol;1-[(3-butoxy-2-hydroxypropyl)-methylamino]heptane-2,3,4,5-tetrol;methane is sourced from PubChem (CID 162174946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).