1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine

C16H27BrN2S — CID 115987438

IUPAC1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)CCSC)c1ccc(Br)cc1
InChIInChI=1S/C16H27BrN2S/c1-4-10-18-16(9-11-19(2)12-13-20-3)14-5-7-15(17)8-6-14/h5-8,16,18H,4,9-13H2,1-3H3
InChIKeyHSNAIQKVGQRYMW-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.17
Rot. Bonds10

About 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine

1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine (PubChem CID 115987438) has the molecular formula C16H27BrN2S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
PubChem CID115987438
Molecular FormulaC16H27BrN2S
Molecular Weight359.38 g/mol
Exact Mass358.11
IUPAC Name1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)CCSC)c1ccc(Br)cc1
InChIInChI=1S/C16H27BrN2S/c1-4-10-18-16(9-11-19(2)12-13-20-3)14-5-7-15(17)8-6-14/h5-8,16,18H,4,9-13H2,1-3H3
InChIKeyHSNAIQKVGQRYMW-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 62617256
1-(4-bromophenyl)-N'-(2,2-dimethylpropyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 63493931
1-(4-bromophenyl)-N-ethyl-N'-methyl-N'-propylpropane-1,3-diamine
CID 55098939
N'-methyl-1-(2-methylphenyl)-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
CID 115987446
2-[[3-(4-bromophenyl)-3-(propylamino)propyl]-(2-hydroxyethyl)amino]ethanol
CID 62618754
N'-[2-(dimethylamino)ethyl]-N'-methyl-1-phenyl-N-propylpropane-1,3-diamine
CID 63699477
1-(4-fluorophenyl)-N'-methyl-N'-pentyl-N-propylpropane-1,3-diamine
CID 63484521
N'-ethyl-N'-methyl-1-phenyl-N-propylpropane-1,3-diamine
CID 62611599
1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine
CID 62619770
1-(4-chlorophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 62643008
N',N'-dimethyl-1-(4-methylphenyl)-N-propylpropane-1,3-diamine
CID 62618545
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine?
The IUPAC name of 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine (CID 115987438) is 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine.
What is the SMILES notation for 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine?
The canonical SMILES for 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine is CCCNC(CCN(C)CCSC)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine?
The InChIKey is HSNAIQKVGQRYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2S/c1-4-10-18-16(9-11-19(2)12-13-20-3)14-5-7-15(17)8-6-14/h5-8,16,18H,4,9-13H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine?
1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine has a molecular weight of 359.38 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine is sourced from PubChem (CID 115987438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).