1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol

C20H33N3O — CID 86786895

IUPAC1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol
SMILESCC(C)N1CCC(NCC2CC(O)CN2Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O/c1-16(2)22-10-8-18(9-11-22)21-13-19-12-20(24)15-23(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,24H,8-15H2,1-2H3
InChIKeyLOMFHRMXPGMHOD-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.08
Rot. Bonds6

About 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol

1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol (PubChem CID 86786895) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol
PubChem CID86786895
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol
SMILESCC(C)N1CCC(NCC2CC(O)CN2Cc2ccccc2)CC1
InChIInChI=1S/C20H33N3O/c1-16(2)22-10-8-18(9-11-22)21-13-19-12-20(24)15-23(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,24H,8-15H2,1-2H3
InChIKeyLOMFHRMXPGMHOD-UHFFFAOYSA-N
XLogP2.08
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-benzyl-5-[[(4-methylcyclohexyl)amino]methyl]pyrrolidin-3-ol
CID 97078882
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-2-(cyclopropylamino)acetamide;hydrochloride
CID 110012487
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-1-methylcyclopropane-1-sulfonamide
CID 128574882
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 167925784
2-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 167856093
N-[[(2S,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 97069938
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 110028208
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 155959673
N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
CID 99822735
N-[(2,3-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 63669754
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol (CID 86786895) is 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol is CC(C)N1CCC(NCC2CC(O)CN2Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol?
The InChIKey is LOMFHRMXPGMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-16(2)22-10-8-18(9-11-22)21-13-19-12-20(24)15-23(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,24H,8-15H2,1-2H3.
What are the key properties of 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol?
1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol has a molecular weight of 331.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 86786895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).