1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine

C20H33N3 — CID 51598828

IUPAC1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
SMILESCN1CC[C@H](CN(C)C[C@@H]2CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C20H33N3/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyZJCBWPZEZZIFBU-PMACEKPBSA-N
MW315.50 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine

1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine (PubChem CID 51598828) has the molecular formula C20H33N3 and a molecular weight of 315.50 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
PubChem CID51598828
Molecular FormulaC20H33N3
Molecular Weight315.50 g/mol
Exact Mass315.27
IUPAC Name1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
SMILESCN1CC[C@H](CN(C)C[C@@H]2CCCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C20H33N3/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20-/m0/s1
InChIKeyZJCBWPZEZZIFBU-PMACEKPBSA-N
XLogP2.78
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672274
2-[(3R)-3-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanamine
CID 96554163
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
4-benzyl-1-methylazepane
CID 123177845
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
(9-benzyl-1,5-dimethyl-1,5,9-triazacyclododec-3-yl)methanol
CID 142177909
1-methyl-4-[[1-[(4-phenylphenyl)methyl]piperidin-3-yl]methyl]piperazine
CID 77081012
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
CID 96519503
N-(1-benzylpyrrolidin-3-yl)-1-methylazepan-4-amine
CID 65070074
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-cyclopropylamino]ethanol
CID 96552834
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96552793
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine (CID 51598828) is 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine is CN1CC[C@H](CN(C)C[C@@H]2CCCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine?
The InChIKey is ZJCBWPZEZZIFBU-PMACEKPBSA-N. The full InChI is InChI=1S/C20H33N3/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine?
1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine has a molecular weight of 315.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine is sourced from PubChem (CID 51598828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).