N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

C17H21ClN2S — CID 61414691

IUPACN-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)N(C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2S/c1-20(12-13-3-7-15(18)8-4-13)17(11-19)14-5-9-16(21-2)10-6-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyZGUIDJQKRJPBLZ-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.19
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 61414691) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
PubChem CID61414691
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)N(C)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H21ClN2S/c1-20(12-13-3-7-15(18)8-4-13)17(11-19)14-5-9-16(21-2)10-6-14/h3-10,17H,11-12,19H2,1-2H3
InChIKeyZGUIDJQKRJPBLZ-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
N-methyl-N-(2-methylpropyl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43271958
1-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61414930
N-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415124
N-methyl-1-(4-methylsulfanylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 63844009
2-(4-chlorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 79217380
1-(4-chlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 43564825
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-2-methylphenyl)-N-methylethane-1,2-diamine
CID 62135824
1-(4-chlorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 61429742
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179
1-(3,5-dichlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 60790409

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (CID 61414691) is N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is CSc1ccc(C(CN)N(C)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is ZGUIDJQKRJPBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-20(12-13-3-7-15(18)8-4-13)17(11-19)14-5-9-16(21-2)10-6-14/h3-10,17H,11-12,19H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 320.89 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 61414691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).