1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine

C17H29ClN2S — CID 115987624

IUPAC1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C(C)CSC)c1cccc(Cl)c1
InChIInChI=1S/C17H29ClN2S/c1-5-10-19-17(15-7-6-8-16(18)12-15)9-11-20(3)14(2)13-21-4/h6-8,12,14,17,19H,5,9-11,13H2,1-4H3
InChIKeySTTOHYUDVGPNEP-UHFFFAOYSA-N
MW328.95 g/mol
LogP4.45
Rot. Bonds10

About 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine

1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine (PubChem CID 115987624) has the molecular formula C17H29ClN2S and a molecular weight of 328.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine
PubChem CID115987624
Molecular FormulaC17H29ClN2S
Molecular Weight328.95 g/mol
Exact Mass328.17
IUPAC Name1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C(C)CSC)c1cccc(Cl)c1
InChIInChI=1S/C17H29ClN2S/c1-5-10-19-17(15-7-6-8-16(18)12-15)9-11-20(3)14(2)13-21-4/h6-8,12,14,17,19H,5,9-11,13H2,1-4H3
InChIKeySTTOHYUDVGPNEP-UHFFFAOYSA-N
XLogP4.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N,N'-dimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 112664918
1-(3-chlorophenyl)-N'-ethyl-N'-propan-2-yl-N-propylpropane-1,3-diamine
CID 63483276
1-(3-chlorophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 62624520
1-(3-chlorophenyl)-N-propylheptan-1-amine
CID 63412076
1-(3-chlorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63411991
1-(3-chlorophenyl)-N,N'-dimethyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 62624169
1-(3-chlorophenyl)-N-ethyl-N'-methyl-N'-propylpropane-1,3-diamine
CID 62630766
N-[1-(3-chlorophenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 79575629
N-[1-(3-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716760
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086625
N',N'-dimethyl-1-(3-methylphenyl)-N-propylpropane-1,3-diamine
CID 62628527
1-(3-chlorophenyl)-N,N'-dimethyl-N'-propylpropane-1,3-diamine
CID 55098697

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine?
The IUPAC name of 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine (CID 115987624) is 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine is CCCNC(CCN(C)C(C)CSC)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine?
The InChIKey is STTOHYUDVGPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2S/c1-5-10-19-17(15-7-6-8-16(18)12-15)9-11-20(3)14(2)13-21-4/h6-8,12,14,17,19H,5,9-11,13H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine?
1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine has a molecular weight of 328.95 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)-N-propylpropane-1,3-diamine is sourced from PubChem (CID 115987624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).