3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile

C13H17N3O3 — CID 107153419

IUPAC3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
SMILESCC(C)CC(O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9(2)6-11(17)8-15-12-5-3-4-10(7-14)13(12)16(18)19/h3-5,9,11,15,17H,6,8H2,1-2H3
InChIKeyBWTMKYYJWTVFTN-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds6

About 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile

3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile (PubChem CID 107153419) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
PubChem CID107153419
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
SMILESCC(C)CC(O)CNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9(2)6-11(17)8-15-12-5-3-4-10(7-14)13(12)16(18)19/h3-5,9,11,15,17H,6,8H2,1-2H3
InChIKeyBWTMKYYJWTVFTN-UHFFFAOYSA-N
XLogP2.29
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-bromo-6-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 107153383
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile (CID 107153419) is 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile is CC(C)CC(O)CNc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile?
The InChIKey is BWTMKYYJWTVFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)6-11(17)8-15-12-5-3-4-10(7-14)13(12)16(18)19/h3-5,9,11,15,17H,6,8H2,1-2H3.
What are the key properties of 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile?
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 107153419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).