N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine

C17H20BrNS — CID 64614752

IUPACN-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H20BrNS/c1-2-12-19-16(14-8-4-3-5-9-14)13-20-17-11-7-6-10-15(17)18/h3-11,16,19H,2,12-13H2,1H3
InChIKeyGWNKTYVQYKURMQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.28
Rot. Bonds7

About N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine

N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine (PubChem CID 64614752) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
PubChem CID64614752
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine
SMILESCCCNC(CSc1ccccc1Br)c1ccccc1
InChIInChI=1S/C17H20BrNS/c1-2-12-19-16(14-8-4-3-5-9-14)13-20-17-11-7-6-10-15(17)18/h3-11,16,19H,2,12-13H2,1H3
InChIKeyGWNKTYVQYKURMQ-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79445979
N-[2-(2,5-difluorophenyl)sulfanyl-1-phenylethyl]propan-1-amine
CID 64648483
1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
CID 66143702
N-[1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66051528
1-(2-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79186666
1-(2-bromophenyl)sulfanyl-N-propylhex-5-en-2-amine
CID 66142536
2-(2-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-ethylethanamine
CID 66144476
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethyl]propan-1-amine
CID 64650429
2-(2-bromophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-ethylethanamine
CID 66143696
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
2-(2-bromophenyl)sulfanyl-1-(4-bromothiophen-3-yl)-N-ethylethanamine
CID 79601725
N',N'-dimethyl-1-phenyl-N-propylethane-1,2-diamine
CID 43203951

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine (CID 64614752) is N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine is CCCNC(CSc1ccccc1Br)c1ccccc1.
What is the InChIKey of N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine?
The InChIKey is GWNKTYVQYKURMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-2-12-19-16(14-8-4-3-5-9-14)13-20-17-11-7-6-10-15(17)18/h3-11,16,19H,2,12-13H2,1H3.
What are the key properties of N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine?
N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)sulfanyl-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 64614752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).