4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile

C13H19N3 — CID 104711503

IUPAC4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
SMILESCCC(C)N(CC)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3/c1-4-10(3)16(5-2)13-8-11(9-14)6-7-12(13)15/h6-8,10H,4-5,15H2,1-3H3
InChIKeyQSYDMGQTNDUIAF-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.77
Rot. Bonds4

About 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile

4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile (PubChem CID 104711503) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
PubChem CID104711503
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
SMILESCCC(C)N(CC)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3/c1-4-10(3)16(5-2)13-8-11(9-14)6-7-12(13)15/h6-8,10H,4-5,15H2,1-3H3
InChIKeyQSYDMGQTNDUIAF-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[butan-2-yl(ethyl)amino]benzenesulfonamide
CID 82907155
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
4-amino-3-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 104711640
4-amino-3-[cyclopentyl(ethyl)amino]benzonitrile
CID 113444114
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile (CID 104711503) is 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile is CCC(C)N(CC)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile?
The InChIKey is QSYDMGQTNDUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-10(3)16(5-2)13-8-11(9-14)6-7-12(13)15/h6-8,10H,4-5,15H2,1-3H3.
What are the key properties of 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile?
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile is sourced from PubChem (CID 104711503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).