1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine

C17H27BrN2S — CID 62619770

IUPAC1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine
SMILESCCCNC(CCN(C)C1CCSC1)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2S/c1-3-10-19-17(14-4-6-15(18)7-5-14)8-11-20(2)16-9-12-21-13-16/h4-7,16-17,19H,3,8-13H2,1-2H3
InChIKeyJWLUKNUENHSAHB-UHFFFAOYSA-N
MW371.39 g/mol
LogP4.32
Rot. Bonds8

About 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine

1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine (PubChem CID 62619770) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine
PubChem CID62619770
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC Name1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine
SMILESCCCNC(CCN(C)C1CCSC1)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2S/c1-3-10-19-17(14-4-6-15(18)7-5-14)8-11-20(2)16-9-12-21-13-16/h4-7,16-17,19H,3,8-13H2,1-2H3
InChIKeyJWLUKNUENHSAHB-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N'-(2,2-dimethylpropyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 63493931
2-[[3-(4-bromophenyl)-3-(propylamino)propyl]-(2-hydroxyethyl)amino]ethanol
CID 62618754
1-(4-bromophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 62617256
1-(4-bromophenyl)-N'-methyl-N'-(2-methylsulfanylethyl)-N-propylpropane-1,3-diamine
CID 115987438
1-(4-bromophenyl)-N'-cyclopropyl-N-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 63493312
N'-cyclopropyl-1-(4-methylphenyl)-N,N'-dipropylpropane-1,3-diamine
CID 63484007
1-[3-(4-bromophenyl)-3-(propylamino)propyl]piperidin-4-ol
CID 62612332
1-(4-bromophenyl)-N-ethyl-N'-methyl-N'-propylpropane-1,3-diamine
CID 55098939
1-(4-bromophenyl)-N,N'-dimethyl-N'-(1-methylpiperidin-3-yl)propane-1,3-diamine
CID 62619148
N',N'-dimethyl-1-(4-methylphenyl)-N-propylpropane-1,3-diamine
CID 62618545
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
N,N-dimethyl-1-[2-(4-methylphenyl)-2-(propylamino)ethyl]pyrrolidin-3-amine
CID 63163998

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The IUPAC name of 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine (CID 62619770) is 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The canonical SMILES for 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine is CCCNC(CCN(C)C1CCSC1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine?
The InChIKey is JWLUKNUENHSAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-3-10-19-17(14-4-6-15(18)7-5-14)8-11-20(2)16-9-12-21-13-16/h4-7,16-17,19H,3,8-13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine?
1-(4-bromophenyl)-N'-methyl-N-propyl-N'-(thiolan-3-yl)propane-1,3-diamine has a molecular weight of 371.39 g/mol, XLogP of 4.32, 8 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-propyl-N'-(thiolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 62619770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).