4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline

C14H13BrN2O2S — CID 63462686

IUPAC4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C14H13BrN2O2S/c15-10-3-6-13(14(8-10)17(18)19)16(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9H2
InChIKeyYTWVQUILBDMASQ-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.59
Rot. Bonds5

About 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline

4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline (PubChem CID 63462686) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
PubChem CID63462686
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C14H13BrN2O2S/c15-10-3-6-13(14(8-10)17(18)19)16(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9H2
InChIKeyYTWVQUILBDMASQ-UHFFFAOYSA-N
XLogP4.59
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline 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

4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline (CID 63462686) is 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1N(Cc1cccs1)C1CC1.
What is the InChIKey of 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is YTWVQUILBDMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-10-3-6-13(14(8-10)17(18)19)16(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9H2.
What are the key properties of 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 353.24 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 63462686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).