4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline

C15H19BrN2O2 — CID 79754151

IUPAC4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NC2CCCC(C3CC3)C2)ccc1Br
InChIInChI=1S/C15H19BrN2O2/c16-14-7-6-13(9-15(14)18(19)20)17-12-3-1-2-11(8-12)10-4-5-10/h6-7,9-12,17H,1-5,8H2
InChIKeyIPSMOGLHEJCRKC-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.74
Rot. Bonds4

About 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline

4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline (PubChem CID 79754151) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
PubChem CID79754151
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NC2CCCC(C3CC3)C2)ccc1Br
InChIInChI=1S/C15H19BrN2O2/c16-14-7-6-13(9-15(14)18(19)20)17-12-3-1-2-11(8-12)10-4-5-10/h6-7,9-12,17H,1-5,8H2
InChIKeyIPSMOGLHEJCRKC-UHFFFAOYSA-N
XLogP4.74
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
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

4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 79760146
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
4-bromo-N-(3-cyclopropylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64595837

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline (CID 79754151) is 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline is O=[N+]([O-])c1cc(NC2CCCC(C3CC3)C2)ccc1Br.
What is the InChIKey of 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline?
The InChIKey is IPSMOGLHEJCRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-14-7-6-13(9-15(14)18(19)20)17-12-3-1-2-11(8-12)10-4-5-10/h6-7,9-12,17H,1-5,8H2.
What are the key properties of 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline?
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline has a molecular weight of 339.23 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline is sourced from PubChem (CID 79754151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).