4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline

C15H21BrN2O2 — CID 79767678

IUPAC4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-14(16)15(9-13)18(19)20/h7-12,17H,3-6H2,1-2H3
InChIKeyVZACGPSDUQEDMF-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.98
Rot. Bonds4

About 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline

4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline (PubChem CID 79767678) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
PubChem CID79767678
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
SMILESCC(C)C1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-14(16)15(9-13)18(19)20/h7-12,17H,3-6H2,1-2H3
InChIKeyVZACGPSDUQEDMF-UHFFFAOYSA-N
XLogP4.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.98
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

4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
4-bromo-3-methyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419168
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 113451908

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline (CID 79767678) is 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline is CC(C)C1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline?
The InChIKey is VZACGPSDUQEDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-14(16)15(9-13)18(19)20/h7-12,17H,3-6H2,1-2H3.
What are the key properties of 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline?
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline has a molecular weight of 341.25 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 79767678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).