[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol

C14H21N3O3 — CID 106749254

IUPAC[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C14H21N3O3/c1-10-4-6-14(9-18,7-5-10)16-11-2-3-13(17(19)20)12(15)8-11/h2-3,8,10,16,18H,4-7,9,15H2,1H3
InChIKeyMNVPDQFVSSAGOE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.53
Rot. Bonds4

About [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol

[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol (PubChem CID 106749254) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
PubChem CID106749254
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C14H21N3O3/c1-10-4-6-14(9-18,7-5-10)16-11-2-3-13(17(19)20)12(15)8-11/h2-3,8,10,16,18H,4-7,9,15H2,1H3
InChIKeyMNVPDQFVSSAGOE-UHFFFAOYSA-N
XLogP2.53
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.53
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-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
[4-methyl-1-(2-methyl-3-nitroanilino)cyclohexyl]methanol
CID 63077609
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
[4-methyl-1-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]cyclohexyl]methanol
CID 80803369
[1-[4-nitro-3-(trifluoromethyl)anilino]cyclopentyl]methanol
CID 11472201
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol?
The IUPAC name of [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol (CID 106749254) is [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol is CC1CCC(CO)(Nc2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol?
The InChIKey is MNVPDQFVSSAGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-4-6-14(9-18,7-5-10)16-11-2-3-13(17(19)20)12(15)8-11/h2-3,8,10,16,18H,4-7,9,15H2,1H3.
What are the key properties of [1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol?
[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol has a molecular weight of 279.34 g/mol, XLogP of 2.53, 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)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 106749254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).