N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine

C17H23ClN2S — CID 62618933

IUPACN'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine
SMILESCNC(CCN(C)Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H23ClN2S/c1-13-4-6-14(7-5-13)16(19-2)10-11-20(3)12-15-8-9-17(18)21-15/h4-9,16,19H,10-12H2,1-3H3
InChIKeyZQROFGSIJOCIEG-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.49
Rot. Bonds7

About N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine

N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine (PubChem CID 62618933) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine
PubChem CID62618933
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC NameN'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine
SMILESCNC(CCN(C)Cc1ccc(Cl)s1)c1ccc(C)cc1
InChIInChI=1S/C17H23ClN2S/c1-13-4-6-14(7-5-13)16(19-2)10-11-20(3)12-15-8-9-17(18)21-15/h4-9,16,19H,10-12H2,1-3H3
InChIKeyZQROFGSIJOCIEG-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
CID 62644722
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-(2-methylphenyl)ethane-1,2-diamine
CID 62554031
2-chloro-5-[(4-methylphenyl)methyl]thiophene
CID 142995810
1-[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]-N-methylmethanamine
CID 107556205
2-[[3-(4-chlorophenyl)-3-(methylamino)propyl]-methylamino]ethanol
CID 62643807
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
2-[2-hydroxyethyl-[3-(methylamino)-3-(4-methylphenyl)propyl]amino]ethanol
CID 55099134
N,N'-dimethyl-N'-(4-methylpentan-2-yl)-1-(4-methylphenyl)propane-1,3-diamine
CID 62619308
1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
CID 79859395
N'-[(5-chlorothiophen-2-yl)methyl]-1-(5-fluoro-2-pyridinyl)-N'-methylpropane-1,3-diamine
CID 83125936

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine?
The IUPAC name of N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine (CID 62618933) is N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine is CNC(CCN(C)Cc1ccc(Cl)s1)c1ccc(C)cc1.
What is the InChIKey of N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine?
The InChIKey is ZQROFGSIJOCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-13-4-6-14(7-5-13)16(19-2)10-11-20(3)12-15-8-9-17(18)21-15/h4-9,16,19H,10-12H2,1-3H3.
What are the key properties of N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine?
N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine has a molecular weight of 322.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethyl-1-(4-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 62618933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).