4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine

C15H21BrN2O3 — CID 114380918

IUPAC4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(OCc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN2O3/c1-2-17-13-5-7-14(8-6-13)21-10-11-3-4-12(16)9-15(11)18(19)20/h3-4,9,13-14,17H,2,5-8,10H2,1H3
InChIKeyCIAPZNDYHPJOFK-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.79
Rot. Bonds6

About 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine

4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine (PubChem CID 114380918) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
PubChem CID114380918
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(OCc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN2O3/c1-2-17-13-5-7-14(8-6-13)21-10-11-3-4-12(16)9-15(11)18(19)20/h3-4,9,13-14,17H,2,5-8,10H2,1H3
InChIKeyCIAPZNDYHPJOFK-UHFFFAOYSA-N
XLogP3.79
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.79
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-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
2-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 114381940
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine (CID 114380918) is 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine is CCNC1CCC(OCc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine?
The InChIKey is CIAPZNDYHPJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-2-17-13-5-7-14(8-6-13)21-10-11-3-4-12(16)9-15(11)18(19)20/h3-4,9,13-14,17H,2,5-8,10H2,1H3.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine?
4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine has a molecular weight of 357.25 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methoxy]-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 114380918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).