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

C14H19N3O2 — CID 104717947

IUPAC3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
SMILESCCC(C)CC(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-4-10(2)8-11(3)16-13-7-5-6-12(9-15)14(13)17(18)19/h5-7,10-11,16H,4,8H2,1-3H3
InChIKeyVOUUQFKYEOPPJJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.70
Rot. Bonds6

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

3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile (PubChem CID 104717947) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
PubChem CID104717947
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
SMILESCCC(C)CC(C)Nc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-4-10(2)8-11(3)16-13-7-5-6-12(9-15)14(13)17(18)19/h5-7,10-11,16H,4,8H2,1-3H3
InChIKeyVOUUQFKYEOPPJJ-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'}

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Related Compounds

2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile (CID 104717947) is 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile is CCC(C)CC(C)Nc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile?
The InChIKey is VOUUQFKYEOPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-10(2)8-11(3)16-13-7-5-6-12(9-15)14(13)17(18)19/h5-7,10-11,16H,4,8H2,1-3H3.
What are the key properties of 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile?
3-(4-methylhexan-2-ylamino)-2-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 3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 104717947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).