4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine

C15H19ClN2S — CID 62344834

IUPAC4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCCc1ccc(CNc2cc(Cl)ccc2N(C)C)s1
InChIInChI=1S/C15H19ClN2S/c1-4-12-6-7-13(19-12)10-17-14-9-11(16)5-8-15(14)18(2)3/h5-9,17H,4,10H2,1-3H3
InChIKeyKFAVLTOHDDEGDG-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.64
Rot. Bonds5

About 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine

4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 62344834) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID62344834
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCCc1ccc(CNc2cc(Cl)ccc2N(C)C)s1
InChIInChI=1S/C15H19ClN2S/c1-4-12-6-7-13(19-12)10-17-14-9-11(16)5-8-15(14)18(2)3/h5-9,17H,4,10H2,1-3H3
InChIKeyKFAVLTOHDDEGDG-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-N-[(2-ethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447215
4-chloro-2-N-[(3,4-difluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231688
2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 112753884
4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447088
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
CID 43231331
4-chloro-1-N,1-N-dimethyl-2-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzene-1,2-diamine
CID 62472778
4-bromo-2-ethyl-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 81292299
2-amino-5-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106006795
4-chloro-1-N,1-N-dimethyl-2-N-[(3-propylimidazol-4-yl)methyl]benzene-1,2-diamine
CID 66131548
4-N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 63426249
4-bromo-2-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 54883288
2,6-dichloro-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 65467227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine (CID 62344834) is 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine is CCc1ccc(CNc2cc(Cl)ccc2N(C)C)s1.
What is the InChIKey of 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is KFAVLTOHDDEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-4-12-6-7-13(19-12)10-17-14-9-11(16)5-8-15(14)18(2)3/h5-9,17H,4,10H2,1-3H3.
What are the key properties of 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine?
4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 294.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 62344834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).