4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile

C14H19N3O2 — CID 55260770

IUPAC4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
SMILESCCC(CC)C(C)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-4-12(5-2)10(3)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,4-5H2,1-3H3
InChIKeyRVJWCANJGLZJCN-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.70
Rot. Bonds6

About 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile

4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile (PubChem CID 55260770) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
PubChem CID55260770
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
SMILESCCC(CC)C(C)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-4-12(5-2)10(3)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,4-5H2,1-3H3
InChIKeyRVJWCANJGLZJCN-UHFFFAOYSA-N
XLogP3.70
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile 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-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
1-cyano-N-(4-cyano-2-nitrophenyl)propane-1-sulfonamide
CID 107857414
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
CID 66179996
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
CID 115681183
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile (CID 55260770) is 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile is CCC(CC)C(C)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile?
The InChIKey is RVJWCANJGLZJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-12(5-2)10(3)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,4-5H2,1-3H3.
What are the key properties of 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile?
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 55260770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).