1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine

C15H22N2O3 — CID 81166533

IUPAC1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
SMILESCOc1cc(CC2(N)CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-11-3-5-15(16,6-4-11)10-12-7-13(17(18)19)9-14(8-12)20-2/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyTYAWSWNJHVOWTN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.05
Rot. Bonds4

About 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine

1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine (PubChem CID 81166533) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
PubChem CID81166533
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
SMILESCOc1cc(CC2(N)CCC(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-11-3-5-15(16,6-4-11)10-12-7-13(17(18)19)9-14(8-12)20-2/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyTYAWSWNJHVOWTN-UHFFFAOYSA-N
XLogP3.05
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.05
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

4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
2-cyclopropyl-3-[(3-methoxy-5-nitrophenyl)methyl]oxolan-3-amine
CID 104510248
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[(2-bromo-5-methylcyclohexyl)methyl]-3-methoxy-5-nitrobenzene
CID 81166119
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 81154711

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine (CID 81166533) is 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine is COc1cc(CC2(N)CCC(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
The InChIKey is TYAWSWNJHVOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-3-5-15(16,6-4-11)10-12-7-13(17(18)19)9-14(8-12)20-2/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine?
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 81166533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).