[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol

C15H22N2O3 — CID 62553332

IUPAC[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H22N2O3/c1-12-4-3-7-15(9-12,11-18)16-10-13-5-2-6-14(8-13)17(19)20/h2,5-6,8,12,16,18H,3-4,7,9-11H2,1H3
InChIKeyJTASCDYGKRMNJJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.63
Rot. Bonds5

About [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol

[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol (PubChem CID 62553332) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
PubChem CID62553332
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H22N2O3/c1-12-4-3-7-15(9-12,11-18)16-10-13-5-2-6-14(8-13)17(19)20/h2,5-6,8,12,16,18H,3-4,7,9-11H2,1H3
InChIKeyJTASCDYGKRMNJJ-UHFFFAOYSA-N
XLogP2.63
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.63
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

[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
CID 62552003
[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 62526364
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748
[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 115980440
[1-[(4-tert-butylphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 63476984
[3-methyl-1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]methanol
CID 63051065
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
3-methyl-1-[(3-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65403077
methyl 5-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]furan-2-carboxylate
CID 62551826
2,6-dihydroxy-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 107690075

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol?
The IUPAC name of [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol (CID 62553332) is [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol.
What is the SMILES notation for [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol?
The canonical SMILES for [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol is CC1CCCC(CO)(NCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol?
The InChIKey is JTASCDYGKRMNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-4-3-7-15(9-12,11-18)16-10-13-5-2-6-14(8-13)17(19)20/h2,5-6,8,12,16,18H,3-4,7,9-11H2,1H3.
What are the key properties of [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol?
[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol has a molecular weight of 278.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol is sourced from PubChem (CID 62553332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).