3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline

C14H19BrN2O2 — CID 82862272

IUPAC3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5H2,1-2H3
InChIKeyBQYVXKHEMJSDRQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.59
Rot. Bonds3

About 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline

3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline (PubChem CID 82862272) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
PubChem CID82862272
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1C
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5H2,1-2H3
InChIKeyBQYVXKHEMJSDRQ-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.59
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

1-N-(2,3-dimethylcyclohexyl)-4-nitrobenzene-1,3-diamine
CID 106748927
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
5-bromo-N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 65341865
N-(3-bromo-4-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 82865025
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
6-bromo-N-(2,3-dimethylcyclohexyl)naphthalen-2-amine
CID 81260243
3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80777740
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline?
The IUPAC name of 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline (CID 82862272) is 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline is CC1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)C1C.
What is the InChIKey of 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline?
The InChIKey is BQYVXKHEMJSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-4-3-5-13(10(9)2)16-11-6-7-14(17(18)19)12(15)8-11/h6-10,13,16H,3-5H2,1-2H3.
What are the key properties of 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline?
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 82862272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).