1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

C17H23ClN2S — CID 62623245

IUPAC1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCCN(CCC(NC)c1cccc(Cl)c1)Cc1cccs1
InChIInChI=1S/C17H23ClN2S/c1-3-20(13-16-8-5-11-21-16)10-9-17(19-2)14-6-4-7-15(18)12-14/h4-8,11-12,17,19H,3,9-10,13H2,1-2H3
InChIKeyHPQMLLNWMZTMIZ-UHFFFAOYSA-N
MW322.91 g/mol
LogP4.57
Rot. Bonds8

About 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 62623245) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
PubChem CID62623245
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
SMILESCCN(CCC(NC)c1cccc(Cl)c1)Cc1cccs1
InChIInChI=1S/C17H23ClN2S/c1-3-20(13-16-8-5-11-21-16)10-9-17(19-2)14-6-4-7-15(18)12-14/h4-8,11-12,17,19H,3,9-10,13H2,1-2H3
InChIKeyHPQMLLNWMZTMIZ-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62643328
1-(3-chlorophenyl)-N-methyl-N',N'-dipropylpropane-1,3-diamine
CID 62629730
1-(3-chlorophenyl)-N'-ethyl-N'-(2-ethylbutyl)-N-methylpropane-1,3-diamine
CID 63494994
1-(3-chlorophenyl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 63775555
1-(3-chlorophenyl)-N,N'-dimethyl-N'-propylpropane-1,3-diamine
CID 55098697
1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-phenylpropane-1,3-diamine
CID 63482523
1-(3-chlorophenyl)-N'-(cyclopropylmethyl)-N-methyl-N'-propylpropane-1,3-diamine
CID 62630789
N',N'-diethyl-N-methyl-1-thiophen-2-ylpropane-1,3-diamine
CID 79086941
1-(3-chlorophenyl)-N,N'-dimethyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 62624169
4-[ethyl(thiophen-2-ylmethyl)amino]butan-1-ol
CID 61437450
1-(3-chlorophenyl)-N,N'-dimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112664918
1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 62623245) is 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is CCN(CCC(NC)c1cccc(Cl)c1)Cc1cccs1.
What is the InChIKey of 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
The InChIKey is HPQMLLNWMZTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-3-20(13-16-8-5-11-21-16)10-9-17(19-2)14-6-4-7-15(18)12-14/h4-8,11-12,17,19H,3,9-10,13H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?
1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 322.91 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-ethyl-N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 62623245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).