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

C14H19BrN2O2 — CID 82862275

IUPAC3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1(C)CCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-14(2)7-5-10(6-8-14)16-11-3-4-13(17(18)19)12(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyKWQRUQFIEXFBKJ-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.74
Rot. Bonds3

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

3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline (PubChem CID 82862275) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
PubChem CID82862275
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
SMILESCC1(C)CCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-14(2)7-5-10(6-8-14)16-11-3-4-13(17(18)19)12(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyKWQRUQFIEXFBKJ-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
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-4-nitrophenyl)cycloheptanamine
CID 82864215
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
CID 82864711
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
5-bromo-N-(3,3-dimethylcyclopentyl)-4-fluoro-2-nitroaniline
CID 114547961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline?
The IUPAC name of 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline (CID 82862275) is 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline?
The canonical SMILES for 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline is CC1(C)CCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline?
The InChIKey is KWQRUQFIEXFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2)7-5-10(6-8-14)16-11-3-4-13(17(18)19)12(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline?
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline is sourced from PubChem (CID 82862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).