1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol

C12H19N3O3 — CID 107151044

IUPAC1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O3/c1-8(2)5-10(16)7-14-12-4-3-9(15(17)18)6-11(12)13/h3-4,6,8,10,14,16H,5,7,13H2,1-2H3
InChIKeyWCMJOCIYBHTQAG-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds6

About 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol

1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol (PubChem CID 107151044) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
PubChem CID107151044
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H19N3O3/c1-8(2)5-10(16)7-14-12-4-3-9(15(17)18)6-11(12)13/h3-4,6,8,10,14,16H,5,7,13H2,1-2H3
InChIKeyWCMJOCIYBHTQAG-UHFFFAOYSA-N
XLogP2.00
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol
CID 112737551
3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol?
The IUPAC name of 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol (CID 107151044) is 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol.
What is the SMILES notation for 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol?
The canonical SMILES for 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol is CC(C)CC(O)CNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol?
The InChIKey is WCMJOCIYBHTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)5-10(16)7-14-12-4-3-9(15(17)18)6-11(12)13/h3-4,6,8,10,14,16H,5,7,13H2,1-2H3.
What are the key properties of 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol?
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol has a molecular weight of 253.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol is sourced from PubChem (CID 107151044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).