(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol

C18H29N3O — CID 99777650

IUPAC(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H29N3O/c1-20-12-9-18(22,15-20)14-19-17-7-10-21(11-8-17)13-16-5-3-2-4-6-16/h2-6,17,19,22H,7-15H2,1H3/t18-/m0/s1
InChIKeyVNGJPHOUZZUVNL-SFHVURJKSA-N
MW303.45 g/mol
LogP1.31
Rot. Bonds5

About (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol

(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol (PubChem CID 99777650) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol
PubChem CID99777650
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CC[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H29N3O/c1-20-12-9-18(22,15-20)14-19-17-7-10-21(11-8-17)13-16-5-3-2-4-6-16/h2-6,17,19,22H,7-15H2,1H3/t18-/m0/s1
InChIKeyVNGJPHOUZZUVNL-SFHVURJKSA-N
XLogP1.31
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(1-methylcyclopropyl)methyl]piperidin-4-amine
CID 103724488
1-benzyl-N-[(1-methylcyclopentyl)methyl]piperidin-4-amine
CID 63821124
1-benzyl-N-[(1-ethylcyclopropyl)methyl]piperidin-4-amine
CID 103735414
1-benzyl-N-[(1-ethylcyclobutyl)methyl]piperidin-4-amine
CID 103741195
1-benzyl-N-[[1-(methoxymethyl)cyclopentyl]methyl]piperidin-4-amine
CID 122566362
(3R)-3-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]thiolan-3-ol
CID 97055622
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-[[(1-benzylpiperidin-3-yl)amino]methyl]cyclopentan-1-ol
CID 65105573
1-(1-benzylpiperidin-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902615
1-benzyl-N-[(4-methyloxan-4-yl)methyl]pyrrolidin-3-amine
CID 103748644
1-benzyl-N-butylpiperidin-4-amine
CID 11253643

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol (CID 99777650) is (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol is CN1CC[C@](O)(CNC2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol?
The InChIKey is VNGJPHOUZZUVNL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O/c1-20-12-9-18(22,15-20)14-19-17-7-10-21(11-8-17)13-16-5-3-2-4-6-16/h2-6,17,19,22H,7-15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol?
(3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol has a molecular weight of 303.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 99777650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).