4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline

C14H19BrN2O3 — CID 63828256

IUPAC4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCOC1CCCCC1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9H2
InChIKeyOPKNAZHFRHTWLN-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.12
Rot. Bonds6

About 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline

4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline (PubChem CID 63828256) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
PubChem CID63828256
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCOC1CCCCC1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9H2
InChIKeyOPKNAZHFRHTWLN-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 65343067
4-bromo-1-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 63825845
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
4-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 65484392
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
4-bromo-2-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 65342141
4-(3-cyclohexyloxypropylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 55393883
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline (CID 63828256) is 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCCOC1CCCCC1.
What is the InChIKey of 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline?
The InChIKey is OPKNAZHFRHTWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9H2.
What are the key properties of 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline?
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline has a molecular weight of 343.22 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline is sourced from PubChem (CID 63828256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).