4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile

C18H19N3 — CID 60942190

IUPAC4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C18H19N3/c19-13-15-6-8-16(9-7-15)14-20-17-4-3-5-18(12-17)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,14H2
InChIKeyKSNGQHFMYARUCU-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.77
Rot. Bonds4

About 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile

4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile (PubChem CID 60942190) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
PubChem CID60942190
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C18H19N3/c19-13-15-6-8-16(9-7-15)14-20-17-4-3-5-18(12-17)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,14H2
InChIKeyKSNGQHFMYARUCU-UHFFFAOYSA-N
XLogP3.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
5-[(3-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
CID 115743993
N-[(3-bromophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943060
N-(furan-3-ylmethyl)-3-pyrrolidin-1-ylaniline
CID 63204829
2-bromo-4-[(3-pyrrolidin-1-ylanilino)methyl]phenol
CID 63047265
N-[(4-bromo-3-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 66472010
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(2-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 43231332
4-(3-pyrrolidin-1-ylphenyl)benzonitrile
CID 168513837
4-[[(2-methyl-4-pyrrolidin-1-ylquinolin-7-yl)amino]methyl]benzonitrile
CID 23433967
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050725

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile (CID 60942190) is 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile is N#Cc1ccc(CNc2cccc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile?
The InChIKey is KSNGQHFMYARUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-13-15-6-8-16(9-7-15)14-20-17-4-3-5-18(12-17)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,14H2.
What are the key properties of 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile?
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile is sourced from PubChem (CID 60942190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).