4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline

C15H17ClN2O2S — CID 63540665

IUPAC4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)N(Cc1cccs1)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O2S/c1-11(2)17(10-13-4-3-7-21-13)14-6-5-12(9-16)8-15(14)18(19)20/h3-8,11H,9-10H2,1-2H3
InChIKeyVPKKIMKCBHKJLN-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.81
Rot. Bonds6

About 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline

4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 63540665) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
PubChem CID63540665
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)N(Cc1cccs1)c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O2S/c1-11(2)17(10-13-4-3-7-21-13)14-6-5-12(9-16)8-15(14)18(19)20/h3-8,11H,9-10H2,1-2H3
InChIKeyVPKKIMKCBHKJLN-UHFFFAOYSA-N
XLogP4.81
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-nitro-N-propan-2-yl-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-(bromomethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107081602
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
4-(chloromethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 105067372
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80780148
4-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79850563
4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527733
(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940291
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
2-chloro-4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 81152269

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline (CID 63540665) is 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline is CC(C)N(Cc1cccs1)c1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is VPKKIMKCBHKJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-11(2)17(10-13-4-3-7-21-13)14-6-5-12(9-16)8-15(14)18(19)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline?
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 324.83 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 63540665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).