2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

C14H17ClN2S — CID 54865344

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CNc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-10-6-7-18-14(10)9-16-11-4-5-13(17(2)3)12(15)8-11/h4-8,16H,9H2,1-3H3
InChIKeyQPALCSZVQLUWOP-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 54865344) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
PubChem CID54865344
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CNc1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-10-6-7-18-14(10)9-16-11-4-5-13(17(2)3)12(15)8-11/h4-8,16H,9H2,1-3H3
InChIKeyQPALCSZVQLUWOP-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
4-N-[(5-bromothiophen-3-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54865415
4-N-[(4-bromophenyl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450826
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
2-chloro-4-N-(furan-3-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63204464
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66118351
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
4-N-[(5-bromofuran-2-yl)methyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54865355
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (CID 54865344) is 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is Cc1ccsc1CNc1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is QPALCSZVQLUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-10-6-7-18-14(10)9-16-11-4-5-13(17(2)3)12(15)8-11/h4-8,16H,9H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 280.82 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 54865344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).