1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol

C13H21N3O3 — CID 107159557

IUPAC1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-13(2,3)7-9(17)8-15-11-6-4-5-10(14)12(11)16(18)19/h4-6,9,15,17H,7-8,14H2,1-3H3
InChIKeyRXALQOUTTDJFFM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds5

About 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol

1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol (PubChem CID 107159557) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
PubChem CID107159557
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-13(2,3)7-9(17)8-15-11-6-4-5-10(14)12(11)16(18)19/h4-6,9,15,17H,7-8,14H2,1-3H3
InChIKeyRXALQOUTTDJFFM-UHFFFAOYSA-N
XLogP2.39
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
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-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol (CID 107159557) is 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol?
The InChIKey is RXALQOUTTDJFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)7-9(17)8-15-11-6-4-5-10(14)12(11)16(18)19/h4-6,9,15,17H,7-8,14H2,1-3H3.
What are the key properties of 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol?
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107159557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).