1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

C14H23ClN2OS — CID 112658716

IUPAC1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C(C)CSC)cc1Cl
InChIInChI=1S/C14H23ClN2OS/c1-10(9-19-4)17(2)13(8-16)11-5-6-14(18-3)12(15)7-11/h5-7,10,13H,8-9,16H2,1-4H3
InChIKeyPNEYAHRPHUHFGQ-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.03
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (PubChem CID 112658716) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
PubChem CID112658716
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)N(C)C(C)CSC)cc1Cl
InChIInChI=1S/C14H23ClN2OS/c1-10(9-19-4)17(2)13(8-16)11-5-6-14(18-3)12(15)7-11/h5-7,10,13H,8-9,16H2,1-4H3
InChIKeyPNEYAHRPHUHFGQ-UHFFFAOYSA-N
XLogP3.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658587
2-N-[2-amino-1-(3-chloro-4-methoxyphenyl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188224
1-(3-chloro-4-methoxyphenyl)-N,N-dipropylethane-1,2-diamine
CID 65021962
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658610
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
1-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 65021783
2-chloro-1-(3-chloro-4-methoxyphenyl)-N,N-dimethylethanamine
CID 116907396
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 65021970
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 115985746
1-(3-chloro-4-methoxyphenyl)-N-(cyclobutylmethyl)-N-ethylethane-1,2-diamine
CID 107397774

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (CID 112658716) is 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is COc1ccc(C(CN)N(C)C(C)CSC)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The InChIKey is PNEYAHRPHUHFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2OS/c1-10(9-19-4)17(2)13(8-16)11-5-6-14(18-3)12(15)7-11/h5-7,10,13H,8-9,16H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine has a molecular weight of 302.87 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112658716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).