1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol

C15H23N3O3 — CID 106749396

IUPAC1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C15H23N3O3/c1-14(2)5-7-15(19,8-6-14)10-17-11-3-4-13(18(20)21)12(16)9-11/h3-4,9,17,19H,5-8,10,16H2,1-2H3
InChIKeyIRXPKLVUWRAQGJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.92
Rot. Bonds4

About 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol

1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 106749396) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID106749396
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C15H23N3O3/c1-14(2)5-7-15(19,8-6-14)10-17-11-3-4-13(18(20)21)12(16)9-11/h3-4,9,17,19H,5-8,10,16H2,1-2H3
InChIKeyIRXPKLVUWRAQGJ-UHFFFAOYSA-N
XLogP2.92
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.92
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-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
2-(3-amino-4-nitroanilino)-N-cyclopropylacetamide
CID 106749007
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
CID 81279642
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 106749254
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol (CID 106749396) is 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNc2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is IRXPKLVUWRAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-14(2)5-7-15(19,8-6-14)10-17-11-3-4-13(18(20)21)12(16)9-11/h3-4,9,17,19H,5-8,10,16H2,1-2H3.
What are the key properties of 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol?
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 293.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 106749396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).