[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine

C15H22N2O3 — CID 65393807

IUPAC[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCOc1ccc(CC2(CN)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-20-14-6-5-12(9-13(14)17(18)19)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11,16H2,1H3
InChIKeyBVNYABNIRQBALJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.06
Rot. Bonds5

About [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine

[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine (PubChem CID 65393807) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
PubChem CID65393807
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
SMILESCOc1ccc(CC2(CN)CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-20-14-6-5-12(9-13(14)17(18)19)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11,16H2,1H3
InChIKeyBVNYABNIRQBALJ-UHFFFAOYSA-N
XLogP3.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.06
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

1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393367
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
[1-[(4-methoxy-3-methylphenyl)methyl]cyclopropyl]methanamine
CID 82283087
1-[(4-methoxy-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377247
[1-[(2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 65391894
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
CID 119933342
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
[1-[(4-methoxy-3-nitrophenyl)methylamino]cyclobutyl]methanol
CID 115733413
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine (CID 65393807) is [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The canonical SMILES for [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine is COc1ccc(CC2(CN)CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine?
The InChIKey is BVNYABNIRQBALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-14-6-5-12(9-13(14)17(18)19)10-15(11-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10-11,16H2,1H3.
What are the key properties of [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine?
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine has a molecular weight of 278.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 65393807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).