[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol

C15H21ClN2O3 — CID 79556482

IUPAC[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21ClN2O3/c1-11-4-6-15(10-19,7-5-11)17-9-12-8-13(16)2-3-14(12)18(20)21/h2-3,8,11,17,19H,4-7,9-10H2,1H3
InChIKeyTUDAESDYSLCEBQ-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.28
Rot. Bonds5

About [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol

[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol (PubChem CID 79556482) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
PubChem CID79556482
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21ClN2O3/c1-11-4-6-15(10-19,7-5-11)17-9-12-8-13(16)2-3-14(12)18(20)21/h2-3,8,11,17,19H,4-7,9-10H2,1H3
InChIKeyTUDAESDYSLCEBQ-UHFFFAOYSA-N
XLogP3.28
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
[1-[(5-chloro-2-methoxyphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62552157
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
CID 66077597
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 106749254
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
[1-[(2,5-dichlorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 65316349
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
[1-[(2-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524980
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol (CID 79556482) is [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(NCc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The InChIKey is TUDAESDYSLCEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-11-4-6-15(10-19,7-5-11)17-9-12-8-13(16)2-3-14(12)18(20)21/h2-3,8,11,17,19H,4-7,9-10H2,1H3.
What are the key properties of [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol has a molecular weight of 312.80 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 79556482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).