(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride

C19H31ClN2O — CID 67880161

IUPAC(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1CCC[C@@H](N(C)Cc2ccccc2)[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C19H30N2O.ClH/c1-20(15-16-9-4-3-5-10-16)17-11-8-12-18(22-2)19(17)21-13-6-7-14-21;/h3-5,9-10,17-19H,6-8,11-15H2,1-2H3;1H/t17-,18+,19+;/m1./s1
InChIKeyNGPCCESIOCNXKU-WXLIBGKBSA-N
MW338.92 g/mol
LogP3.57
Rot. Bonds5

About (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride

(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride (PubChem CID 67880161) has the molecular formula C19H31ClN2O and a molecular weight of 338.92 g/mol. Its IUPAC name is (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride
PubChem CID67880161
Molecular FormulaC19H31ClN2O
Molecular Weight338.92 g/mol
Exact Mass338.21
IUPAC Name(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1CCC[C@@H](N(C)Cc2ccccc2)[C@@H]1N1CCCC1.Cl
InChIInChI=1S/C19H30N2O.ClH/c1-20(15-16-9-4-3-5-10-16)17-11-8-12-18(22-2)19(17)21-13-6-7-14-21;/h3-5,9-10,17-19H,6-8,11-15H2,1-2H3;1H/t17-,18+,19+;/m1./s1
InChIKeyNGPCCESIOCNXKU-WXLIBGKBSA-N
XLogP3.57
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.92
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride?
The IUPAC name of (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride (CID 67880161) is (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride is CO[C@H]1CCC[C@@H](N(C)Cc2ccccc2)[C@@H]1N1CCCC1.Cl.
What is the InChIKey of (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride?
The InChIKey is NGPCCESIOCNXKU-WXLIBGKBSA-N. The full InChI is InChI=1S/C19H30N2O.ClH/c1-20(15-16-9-4-3-5-10-16)17-11-8-12-18(22-2)19(17)21-13-6-7-14-21;/h3-5,9-10,17-19H,6-8,11-15H2,1-2H3;1H/t17-,18+,19+;/m1./s1.
What are the key properties of (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride?
(1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride has a molecular weight of 338.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-N-benzyl-3-methoxy-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 67880161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).