2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol

C14H19ClN2O3 — CID 102636666

IUPAC2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C14H19ClN2O3/c1-16(13-4-2-3-5-14(13)18)9-10-8-11(15)6-7-12(10)17(19)20/h6-8,13-14,18H,2-5,9H2,1H3
InChIKeyLKBDMRKUYFLYDL-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.98
Rot. Bonds4

About 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol

2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol (PubChem CID 102636666) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
PubChem CID102636666
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
SMILESCN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C14H19ClN2O3/c1-16(13-4-2-3-5-14(13)18)9-10-8-11(15)6-7-12(10)17(19)20/h6-8,13-14,18H,2-5,9H2,1H3
InChIKeyLKBDMRKUYFLYDL-UHFFFAOYSA-N
XLogP2.98
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
2-[(2-hydrazinyl-3-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 107353144
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
2-[(2-chloro-3-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636615
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol (CID 102636666) is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol is CN(Cc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCC1O.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol?
The InChIKey is LKBDMRKUYFLYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-16(13-4-2-3-5-14(13)18)9-10-8-11(15)6-7-12(10)17(19)20/h6-8,13-14,18H,2-5,9H2,1H3.
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol?
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol has a molecular weight of 298.77 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol is sourced from PubChem (CID 102636666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).