2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine

C12H18BrNS — CID 64615398

IUPAC2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine
SMILESCCC(NC)C(C)Sc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-4-11(14-3)9(2)15-12-8-6-5-7-10(12)13/h5-9,11,14H,4H2,1-3H3
InChIKeyIBAFOOBKNZGXFJ-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.93
Rot. Bonds5

About 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine

2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine (PubChem CID 64615398) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine
PubChem CID64615398
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine
SMILESCCC(NC)C(C)Sc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-4-11(14-3)9(2)15-12-8-6-5-7-10(12)13/h5-9,11,14H,4H2,1-3H3
InChIKeyIBAFOOBKNZGXFJ-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
CID 64650723
2-(2-bromophenyl)sulfanyl-1-phenylpropan-1-amine
CID 64612670
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methylpentan-3-amine
CID 64630677
N-(2-bromophenyl)sulfanylmethanamine
CID 123355576
N-methyl-2-pyrimidin-4-ylsulfanylpentan-3-amine
CID 64627855
2-bromo-N-(2-methylpentan-3-yl)aniline
CID 43762620
2-bromo-N-butan-2-ylaniline
CID 43194515
1-(2-bromophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79445979
3-(2-bromophenyl)sulfanylpent-1-ynyl-trimethylsilane
CID 132523966
N-[2-(2-bromophenyl)sulfanylpropyl]cyclopropanamine
CID 62578432
N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)pentan-3-amine
CID 64650763

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine (CID 64615398) is 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine is CCC(NC)C(C)Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine?
The InChIKey is IBAFOOBKNZGXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-4-11(14-3)9(2)15-12-8-6-5-7-10(12)13/h5-9,11,14H,4H2,1-3H3.
What are the key properties of 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine?
2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine has a molecular weight of 288.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine is sourced from PubChem (CID 64615398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).