2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline

C15H19ClN2S — CID 43460472

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(Cl)s1)Cc1ccccc1N
InChIInChI=1S/C15H19ClN2S/c1-11(2)18(10-13-7-8-15(16)19-13)9-12-5-3-4-6-14(12)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyJBIWPOMAFUDOSH-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.39
Rot. Bonds5

About 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline

2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 43460472) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID43460472
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(Cl)s1)Cc1ccccc1N
InChIInChI=1S/C15H19ClN2S/c1-11(2)18(10-13-7-8-15(16)19-13)9-12-5-3-4-6-14(12)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyJBIWPOMAFUDOSH-UHFFFAOYSA-N
XLogP4.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]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

2-[[(5-bromothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460471
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
1-(2-aminophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylmethanesulfonamide
CID 62020358
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460424
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]naphthalen-2-amine
CID 61439853
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
2-[[propan-2-yl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 54957910
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 61126736
N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide
CID 43460418

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline (CID 43460472) is 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(Cl)s1)Cc1ccccc1N.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is JBIWPOMAFUDOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-11(2)18(10-13-7-8-15(16)19-13)9-12-5-3-4-6-14(12)17/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline?
2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 294.85 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 43460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).