(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride

C24H29ClN2O2S — CID 68915998

IUPAC(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
SMILESC[C@@H](NCC1CN(S(C)(=O)=O)CC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H28N2O2S.ClH/c1-18(22-14-8-12-19-11-6-7-13-23(19)22)25-15-21-16-26(29(2,27)28)17-24(21)20-9-4-3-5-10-20;/h3-14,18,21,24-25H,15-17H2,1-2H3;1H/t18-,21?,24?;/m1./s1
InChIKeyWASIRCLYGBAYBY-HHELZOATSA-N
MW445.03 g/mol
LogP4.59
Rot. Bonds6

About (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride

(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride (PubChem CID 68915998) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
PubChem CID68915998
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
SMILESC[C@@H](NCC1CN(S(C)(=O)=O)CC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H28N2O2S.ClH/c1-18(22-14-8-12-19-11-6-7-13-23(19)22)25-15-21-16-26(29(2,27)28)17-24(21)20-9-4-3-5-10-20;/h3-14,18,21,24-25H,15-17H2,1-2H3;1H/t18-,21?,24?;/m1./s1
InChIKeyWASIRCLYGBAYBY-HHELZOATSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;dihydrochloride
CID 68913855
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 68913856
6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
CID 68912107
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135
(1R)-1-naphthalen-1-yl-N-[(4-phenylpyrrolidin-3-yl)methyl]ethanamine
CID 68916013
2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
CID 68916594
(1R)-N-[[1-[(2-chlorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 59178527
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
CID 68910452
3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
CID 91183060

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride?
The IUPAC name of (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride (CID 68915998) is (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride.
What is the SMILES notation for (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride?
The canonical SMILES for (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride is C[C@@H](NCC1CN(S(C)(=O)=O)CC1c1ccccc1)c1cccc2ccccc12.Cl.
What is the InChIKey of (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride?
The InChIKey is WASIRCLYGBAYBY-HHELZOATSA-N. The full InChI is InChI=1S/C24H28N2O2S.ClH/c1-18(22-14-8-12-19-11-6-7-13-23(19)22)25-15-21-16-26(29(2,27)28)17-24(21)20-9-4-3-5-10-20;/h3-14,18,21,24-25H,15-17H2,1-2H3;1H/t18-,21?,24?;/m1./s1.
What are the key properties of (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride?
(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride has a molecular weight of 445.03 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride is sourced from PubChem (CID 68915998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).