3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile

C19H21ClN4 — CID 89042062

IUPAC3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
SMILESCN1CC[C@H](N(Cc2cccc(C#N)c2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C19H21ClN4/c1-23-8-7-17(13-23)24(16-5-6-19(22)18(20)10-16)12-15-4-2-3-14(9-15)11-21/h2-6,9-10,17H,7-8,12-13,22H2,1H3/t17-/m0/s1
InChIKeyRRLFDZCIMPIXBE-KRWDZBQOSA-N
MW340.86 g/mol
LogP3.50
Rot. Bonds4

About 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile

3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile (PubChem CID 89042062) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
PubChem CID89042062
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
SMILESCN1CC[C@H](N(Cc2cccc(C#N)c2)c2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C19H21ClN4/c1-23-8-7-17(13-23)24(16-5-6-19(22)18(20)10-16)12-15-4-2-3-14(9-15)11-21/h2-6,9-10,17H,7-8,12-13,22H2,1H3/t17-/m0/s1
InChIKeyRRLFDZCIMPIXBE-KRWDZBQOSA-N
XLogP3.50
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
CID 89042099
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 89265753
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 143704502
[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
CID 143480743
3-[[(3-aminocyclopentyl)-methylamino]methyl]benzonitrile
CID 79469055
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile (CID 89042062) is 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile is CN1CC[C@H](N(Cc2cccc(C#N)c2)c2ccc(N)c(Cl)c2)C1.
What is the InChIKey of 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile?
The InChIKey is RRLFDZCIMPIXBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-23-8-7-17(13-23)24(16-5-6-19(22)18(20)10-16)12-15-4-2-3-14(9-15)11-21/h2-6,9-10,17H,7-8,12-13,22H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile?
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile has a molecular weight of 340.86 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile is sourced from PubChem (CID 89042062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).