1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol

C21H29NO3 — CID 110194014

IUPAC1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO3/c1-22(16-20(23)17-24-2)14-9-15-25-21(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-21,23H,9,14-17H2,1-2H3
InChIKeyKKGQYACUMPBGCF-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.12
Rot. Bonds11

About 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol

1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol (PubChem CID 110194014) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol
PubChem CID110194014
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)CCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO3/c1-22(16-20(23)17-24-2)14-9-15-25-21(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-21,23H,9,14-17H2,1-2H3
InChIKeyKKGQYACUMPBGCF-UHFFFAOYSA-N
XLogP3.12
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-benzhydryloxypropyl(methyl)amino]propane-1,2-diol;oxalic acid
CID 110194005
1-methoxy-3-[methyl-[3-(methylamino)-3-phenylpropyl]amino]propan-2-ol
CID 62612299
1-[3-(dimethylamino)propyl-methylamino]-3-methoxypropan-2-ol
CID 63928362
1-methoxy-3-[3-(2-methoxyethoxy)propyl-methylamino]propan-2-ol
CID 103412009
1-[3-fluoropropyl(methyl)amino]-3-methoxypropan-2-ol
CID 81113554
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
(2R)-1-benzhydryloxy-3-(diethylamino)propan-2-ol
CID 2327359
1-[2-[2-(aminomethyl)phenoxy]ethyl-methylamino]-3-methoxypropan-2-ol
CID 54993616
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
1-[2-(2,6-dichlorophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 62014776
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol (CID 110194014) is 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol is COCC(O)CN(C)CCCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol?
The InChIKey is KKGQYACUMPBGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-22(16-20(23)17-24-2)14-9-15-25-21(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-21,23H,9,14-17H2,1-2H3.
What are the key properties of 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol?
1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzhydryloxypropyl(methyl)amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 110194014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).