4-[(N-butylanilino)methyl]-3-methylbenzonitrile

C19H22N2 — CID 114481226

IUPAC4-[(N-butylanilino)methyl]-3-methylbenzonitrile
SMILESCCCCN(Cc1ccc(C#N)cc1C)c1ccccc1
InChIInChI=1S/C19H22N2/c1-3-4-12-21(19-8-6-5-7-9-19)15-18-11-10-17(14-20)13-16(18)2/h5-11,13H,3-4,12,15H2,1-2H3
InChIKeyWFKZQZMHNITZDN-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.67
Rot. Bonds6

About 4-[(N-butylanilino)methyl]-3-methylbenzonitrile

4-[(N-butylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114481226) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(N-butylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(N-butylanilino)methyl]-3-methylbenzonitrile
PubChem CID114481226
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name4-[(N-butylanilino)methyl]-3-methylbenzonitrile
SMILESCCCCN(Cc1ccc(C#N)cc1C)c1ccccc1
InChIInChI=1S/C19H22N2/c1-3-4-12-21(19-8-6-5-7-9-19)15-18-11-10-17(14-20)13-16(18)2/h5-11,13H,3-4,12,15H2,1-2H3
InChIKeyWFKZQZMHNITZDN-UHFFFAOYSA-N
XLogP4.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
4-[(N-butylanilino)methyl]-2,6-dimethylphenol
CID 82965621
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-butylaniline
CID 64763898
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
N-[[2-(2-aminoethyl)phenyl]methyl]-N-butylaniline
CID 64586180
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
2-[(N-butylanilino)methyl]-5-methoxyaniline
CID 115414199
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
CID 114481086

Frequently Asked Questions

What is the IUPAC name of 4-[(N-butylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(N-butylanilino)methyl]-3-methylbenzonitrile (CID 114481226) is 4-[(N-butylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(N-butylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(N-butylanilino)methyl]-3-methylbenzonitrile is CCCCN(Cc1ccc(C#N)cc1C)c1ccccc1.
What is the InChIKey of 4-[(N-butylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is WFKZQZMHNITZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-3-4-12-21(19-8-6-5-7-9-19)15-18-11-10-17(14-20)13-16(18)2/h5-11,13H,3-4,12,15H2,1-2H3.
What are the key properties of 4-[(N-butylanilino)methyl]-3-methylbenzonitrile?
4-[(N-butylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 278.40 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-butylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).