(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine

C18H21ClN2O — CID 120770160

IUPAC(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1cccc(Cl)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21ClN2O/c1-22-18-9-5-8-16(19)15(18)11-21-10-14(17(20)12-21)13-6-3-2-4-7-13/h2-9,14,17H,10-12,20H2,1H3/t14-,17+/m0/s1
InChIKeyHIKCIGSDPDUMEW-WMLDXEAASA-N
MW316.83 g/mol
LogP3.28
Rot. Bonds4

About (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine

(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine (PubChem CID 120770160) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
PubChem CID120770160
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
SMILESCOc1cccc(Cl)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H21ClN2O/c1-22-18-9-5-8-16(19)15(18)11-21-10-14(17(20)12-21)13-6-3-2-4-7-13/h2-9,14,17H,10-12,20H2,1H3/t14-,17+/m0/s1
InChIKeyHIKCIGSDPDUMEW-WMLDXEAASA-N
XLogP3.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115884014
2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(3S,4R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760275
[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 104816715
(3S,4R)-1-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770314
3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 120769853
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine (CID 120770160) is (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine is COc1cccc(Cl)c1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
The InChIKey is HIKCIGSDPDUMEW-WMLDXEAASA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-22-18-9-5-8-16(19)15(18)11-21-10-14(17(20)12-21)13-6-3-2-4-7-13/h2-9,14,17H,10-12,20H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine?
(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine has a molecular weight of 316.83 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 120770160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).