N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine

C15H21BrN2O2 — CID 103350758

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h7-9,11,13,17H,2-6,10H2,1H3
InChIKeyHCRWIJDRSVPMEX-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.42
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine (PubChem CID 103350758) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
PubChem CID103350758
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
SMILESCC(NCc1cc(Br)cc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h7-9,11,13,17H,2-6,10H2,1H3
InChIKeyHCRWIJDRSVPMEX-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclohexylethanamine
CID 79710185
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
CID 81388696
(1S)-N-[(3-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81387900
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
1-cyclohexyl-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 63478348
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580020
(1R)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580046

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine (CID 103350758) is N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine is CC(NCc1cc(Br)cc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
The InChIKey is HCRWIJDRSVPMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(13-5-3-2-4-6-13)17-10-12-7-14(16)9-15(8-12)18(19)20/h7-9,11,13,17H,2-6,10H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine has a molecular weight of 341.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine is sourced from PubChem (CID 103350758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).