2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine

C17H20BrNS — CID 79227973

IUPAC2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine
SMILESNCC(CCSc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C17H20BrNS/c18-17-9-5-4-6-15(17)12-14(13-19)10-11-20-16-7-2-1-3-8-16/h1-9,14H,10-13,19H2
InChIKeyCTQCNHQVBNOQMA-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.75
Rot. Bonds7

About 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine

2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine (PubChem CID 79227973) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine
PubChem CID79227973
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine
SMILESNCC(CCSc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C17H20BrNS/c18-17-9-5-4-6-15(17)12-14(13-19)10-11-20-16-7-2-1-3-8-16/h1-9,14H,10-13,19H2
InChIKeyCTQCNHQVBNOQMA-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-ol
CID 79223637
2-[(2-bromophenyl)methyl]-5-methylsulfonylpentan-1-amine
CID 63195597
2-[(2-bromophenyl)methyl]-3-(2-chloro-3-fluorophenyl)propan-1-amine
CID 115984179
3-(2-bromophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 79442108
2-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-bromophenyl)propan-1-amine
CID 65326574
2-(2-bromophenyl)-4-phenylsulfanylbutan-1-ol
CID 79455210
1-phenyl-3-phenylsulfanylpropan-1-amine
CID 132891646
2-[(2-bromophenyl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
CID 106930574
2-[(2-bromophenyl)methyl]-3,3-difluoropropan-1-amine
CID 84729687
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907
3-(chloromethyl)pentylsulfanylbenzene
CID 79224283
2-[(2-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773195

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine (CID 79227973) is 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine is NCC(CCSc1ccccc1)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine?
The InChIKey is CTQCNHQVBNOQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c18-17-9-5-4-6-15(17)12-14(13-19)10-11-20-16-7-2-1-3-8-16/h1-9,14H,10-13,19H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine?
2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-phenylsulfanylbutan-1-amine is sourced from PubChem (CID 79227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).