(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine

C19H22ClFN2O — CID 141437991

IUPAC(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine
SMILESCOc1cc(Cl)cc(-c2cc(F)ccc2N(C)[C@@H]2CCN(C)C2)c1
InChIInChI=1S/C19H22ClFN2O/c1-22-7-6-16(12-22)23(2)19-5-4-15(21)11-18(19)13-8-14(20)10-17(9-13)24-3/h4-5,8-11,16H,6-7,12H2,1-3H3/t16-/m1/s1
InChIKeyBVEMIGRWIBPXGI-MRXNPFEDSA-N
MW348.85 g/mol
LogP4.30
Rot. Bonds4

About (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine

(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine (PubChem CID 141437991) has the molecular formula C19H22ClFN2O and a molecular weight of 348.85 g/mol. Its IUPAC name is (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine
PubChem CID141437991
Molecular FormulaC19H22ClFN2O
Molecular Weight348.85 g/mol
Exact Mass348.14
IUPAC Name(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine
SMILESCOc1cc(Cl)cc(-c2cc(F)ccc2N(C)[C@@H]2CCN(C)C2)c1
InChIInChI=1S/C19H22ClFN2O/c1-22-7-6-16(12-22)23(2)19-5-4-15(21)11-18(19)13-8-14(20)10-17(9-13)24-3/h4-5,8-11,16H,6-7,12H2,1-3H3/t16-/m1/s1
InChIKeyBVEMIGRWIBPXGI-MRXNPFEDSA-N
XLogP4.30
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
CID 140725176
N-(2-fluoro-4-methoxyphenyl)-N,1-dimethylpiperidin-4-amine
CID 110454587
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411390
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-3-amine
CID 62546260
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-4-amine
CID 43313518
(3S)-N-(3,4-dichlorophenyl)-N,1-dimethylpyrrolidin-3-amine
CID 59726187
3-[3-(3-methoxyphenyl)phenyl]-1-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 97277934
[2-(3-chloro-5-hydroxyphenyl)-4-fluorophenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
CID 121411471
N-(4-chlorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)-1-methylpiperidin-4-amine
CID 142212438
N-(4-fluoro-2-methylphenyl)-N,1,3-trimethylpiperidin-4-amine
CID 169123371
[2-(3,5-dimethylphenyl)-4-fluorophenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411523
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine (CID 141437991) is (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine is COc1cc(Cl)cc(-c2cc(F)ccc2N(C)[C@@H]2CCN(C)C2)c1.
What is the InChIKey of (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine?
The InChIKey is BVEMIGRWIBPXGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClFN2O/c1-22-7-6-16(12-22)23(2)19-5-4-15(21)11-18(19)13-8-14(20)10-17(9-13)24-3/h4-5,8-11,16H,6-7,12H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine?
(3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine has a molecular weight of 348.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3-chloro-5-methoxyphenyl)-4-fluorophenyl]-N,1-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 141437991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).