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

C14H19BrN2O2 — CID 79768143

IUPAC4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
SMILESCC1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-3-4-11(7-10(9)2)16-12-5-6-13(15)14(8-12)17(18)19/h5-6,8-11,16H,3-4,7H2,1-2H3
InChIKeyQAXAVJHSMKSHMK-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.59
Rot. Bonds3

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

4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline (PubChem CID 79768143) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
PubChem CID79768143
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
SMILESCC1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-3-4-11(7-10(9)2)16-12-5-6-13(15)14(8-12)17(18)19/h5-6,8-11,16H,3-4,7H2,1-2H3
InChIKeyQAXAVJHSMKSHMK-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

4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline (CID 79768143) is 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline is CC1CCC(Nc2ccc(Br)c([N+](=O)[O-])c2)CC1C.
What is the InChIKey of 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline?
The InChIKey is QAXAVJHSMKSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-3-4-11(7-10(9)2)16-12-5-6-13(15)14(8-12)17(18)19/h5-6,8-11,16H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline?
4-bromo-N-(3,4-dimethylcyclohexyl)-3-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 4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline is sourced from PubChem (CID 79768143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).