N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline

C19H23ClN2O — CID 68714095

IUPACN-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCC2CNCC2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C19H23ClN2O/c1-23-19-10-17(7-8-18(19)20)22-13-16-12-21-11-15(16)9-14-5-3-2-4-6-14/h2-8,10,15-16,21-22H,9,11-13H2,1H3
InChIKeyMOTYSJBRMXVJFT-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.84
Rot. Bonds6

About N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline

N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline (PubChem CID 68714095) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
PubChem CID68714095
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC NameN-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline
SMILESCOc1cc(NCC2CNCC2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C19H23ClN2O/c1-23-19-10-17(7-8-18(19)20)22-13-16-12-21-11-15(16)9-14-5-3-2-4-6-14/h2-8,10,15-16,21-22H,9,11-13H2,1H3
InChIKeyMOTYSJBRMXVJFT-UHFFFAOYSA-N
XLogP3.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-N-methylmethanamine
CID 68835618
N-[[4-(aminomethyl)naphthalen-1-yl]methyl]-3-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
CID 69413926
4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxyaniline
CID 107621394
(3R,4S)-3-benzyl-4-methoxypyrrolidine
CID 59265809
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
4-chloro-N-(2-cyclopropylethyl)-3-methoxyaniline
CID 107266013
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
4-chloro-N-(furan-3-ylmethyl)-3-methoxyaniline
CID 107268066
(3R)-N-(4-chloro-3-methoxyphenyl)pyrrolidin-3-amine
CID 155923260
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
4-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107620989

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline?
The IUPAC name of N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline (CID 68714095) is N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline.
What is the SMILES notation for N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline?
The canonical SMILES for N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline is COc1cc(NCC2CNCC2Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline?
The InChIKey is MOTYSJBRMXVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-23-19-10-17(7-8-18(19)20)22-13-16-12-21-11-15(16)9-14-5-3-2-4-6-14/h2-8,10,15-16,21-22H,9,11-13H2,1H3.
What are the key properties of N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline?
N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline has a molecular weight of 330.86 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylpyrrolidin-3-yl)methyl]-4-chloro-3-methoxyaniline is sourced from PubChem (CID 68714095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).