3-methyl-2-[(4-propylanilino)methyl]butanenitrile

C15H22N2 — CID 115254222

IUPAC3-methyl-2-[(4-propylanilino)methyl]butanenitrile
SMILESCCCc1ccc(NCC(C#N)C(C)C)cc1
InChIInChI=1S/C15H22N2/c1-4-5-13-6-8-15(9-7-13)17-11-14(10-16)12(2)3/h6-9,12,14,17H,4-5,11H2,1-3H3
InChIKeyYNXSUQJKMJHLRU-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.85
Rot. Bonds6

About 3-methyl-2-[(4-propylanilino)methyl]butanenitrile

3-methyl-2-[(4-propylanilino)methyl]butanenitrile (PubChem CID 115254222) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-methyl-2-[(4-propylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[(4-propylanilino)methyl]butanenitrile
PubChem CID115254222
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-methyl-2-[(4-propylanilino)methyl]butanenitrile
SMILESCCCc1ccc(NCC(C#N)C(C)C)cc1
InChIInChI=1S/C15H22N2/c1-4-5-13-6-8-15(9-7-13)17-11-14(10-16)12(2)3/h6-9,12,14,17H,4-5,11H2,1-3H3
InChIKeyYNXSUQJKMJHLRU-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(4-propylanilino)propanenitrile
CID 43243989
1-(4-propylanilino)propan-2-ol
CID 60884974
4-(4-propylanilino)butanenitrile
CID 43216271
2-[(3-bromo-4-methoxyanilino)methyl]-3-methylbutanenitrile
CID 115254230
N-tert-butyl-3-methyl-2-(4-propylphenoxy)butan-1-amine
CID 63497736
4-butyl-N-(2-methylpentyl)aniline
CID 43108404
2-(4-propylanilino)ethanethiol
CID 115223632
2-amino-2-(4-propylphenyl)acetonitrile
CID 90203158
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-4-propylaniline
CID 103817805
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[(4-methoxy-3,5-dimethylanilino)methyl]-3-methylbutanenitrile
CID 115254301
4-(2-chloroethyl)-N-(2-methylbutyl)aniline
CID 65024050

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-propylanilino)methyl]butanenitrile?
The IUPAC name of 3-methyl-2-[(4-propylanilino)methyl]butanenitrile (CID 115254222) is 3-methyl-2-[(4-propylanilino)methyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[(4-propylanilino)methyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[(4-propylanilino)methyl]butanenitrile is CCCc1ccc(NCC(C#N)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-propylanilino)methyl]butanenitrile?
The InChIKey is YNXSUQJKMJHLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-4-5-13-6-8-15(9-7-13)17-11-14(10-16)12(2)3/h6-9,12,14,17H,4-5,11H2,1-3H3.
What are the key properties of 3-methyl-2-[(4-propylanilino)methyl]butanenitrile?
3-methyl-2-[(4-propylanilino)methyl]butanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-propylanilino)methyl]butanenitrile is sourced from PubChem (CID 115254222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).