2-(butylamino)-2-(3-nitrophenyl)acetonitrile

C12H15N3O2 — CID 84816583

IUPAC2-(butylamino)-2-(3-nitrophenyl)acetonitrile
SMILESCCCCNC(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O2/c1-2-3-7-14-12(9-13)10-5-4-6-11(8-10)15(16)17/h4-6,8,12,14H,2-3,7H2,1H3
InChIKeyHOPLUXFSLRWWIX-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.55
Rot. Bonds6

About 2-(butylamino)-2-(3-nitrophenyl)acetonitrile

2-(butylamino)-2-(3-nitrophenyl)acetonitrile (PubChem CID 84816583) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(butylamino)-2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(butylamino)-2-(3-nitrophenyl)acetonitrile
PubChem CID84816583
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(butylamino)-2-(3-nitrophenyl)acetonitrile
SMILESCCCCNC(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O2/c1-2-3-7-14-12(9-13)10-5-4-6-11(8-10)15(16)17/h4-6,8,12,14H,2-3,7H2,1H3
InChIKeyHOPLUXFSLRWWIX-UHFFFAOYSA-N
XLogP2.55
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(butylamino)-2-(3-nitrophenyl)acetonitrile 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

N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-nitrophenyl)acetonitrile
CID 84817634
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(3-nitrophenyl)acetonitrile?
The IUPAC name of 2-(butylamino)-2-(3-nitrophenyl)acetonitrile (CID 84816583) is 2-(butylamino)-2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(butylamino)-2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(butylamino)-2-(3-nitrophenyl)acetonitrile is CCCCNC(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(butylamino)-2-(3-nitrophenyl)acetonitrile?
The InChIKey is HOPLUXFSLRWWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-7-14-12(9-13)10-5-4-6-11(8-10)15(16)17/h4-6,8,12,14H,2-3,7H2,1H3.
What are the key properties of 2-(butylamino)-2-(3-nitrophenyl)acetonitrile?
2-(butylamino)-2-(3-nitrophenyl)acetonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 84816583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).