4-(butylaminomethyl)-3-methylbenzonitrile

C13H18N2 — CID 114479615

IUPAC4-(butylaminomethyl)-3-methylbenzonitrile
SMILESCCCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C13H18N2/c1-3-4-7-15-10-13-6-5-12(9-14)8-11(13)2/h5-6,8,15H,3-4,7,10H2,1-2H3
InChIKeyVAJRBYAKVZJVGW-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.76
Rot. Bonds5

About 4-(butylaminomethyl)-3-methylbenzonitrile

4-(butylaminomethyl)-3-methylbenzonitrile (PubChem CID 114479615) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-(butylaminomethyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(butylaminomethyl)-3-methylbenzonitrile
PubChem CID114479615
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-(butylaminomethyl)-3-methylbenzonitrile
SMILESCCCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C13H18N2/c1-3-4-7-15-10-13-6-5-12(9-14)8-11(13)2/h5-6,8,15H,3-4,7,10H2,1-2H3
InChIKeyVAJRBYAKVZJVGW-UHFFFAOYSA-N
XLogP2.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
CID 106024280
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
CID 69310949
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870

Frequently Asked Questions

What is the IUPAC name of 4-(butylaminomethyl)-3-methylbenzonitrile?
The IUPAC name of 4-(butylaminomethyl)-3-methylbenzonitrile (CID 114479615) is 4-(butylaminomethyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(butylaminomethyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(butylaminomethyl)-3-methylbenzonitrile is CCCCNCc1ccc(C#N)cc1C.
What is the InChIKey of 4-(butylaminomethyl)-3-methylbenzonitrile?
The InChIKey is VAJRBYAKVZJVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-4-7-15-10-13-6-5-12(9-14)8-11(13)2/h5-6,8,15H,3-4,7,10H2,1-2H3.
What are the key properties of 4-(butylaminomethyl)-3-methylbenzonitrile?
4-(butylaminomethyl)-3-methylbenzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)-3-methylbenzonitrile is sourced from PubChem (CID 114479615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).