N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine

C12H18BrNS — CID 62576173

IUPACN-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)NCCSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-3-10(2)14-8-9-15-12-7-5-4-6-11(12)13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyDPIBVNBNBBFJCG-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.93
Rot. Bonds6

About N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine

N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine (PubChem CID 62576173) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
PubChem CID62576173
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC NameN-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
SMILESCCC(C)NCCSc1ccccc1Br
InChIInChI=1S/C12H18BrNS/c1-3-10(2)14-8-9-15-12-7-5-4-6-11(12)13/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyDPIBVNBNBBFJCG-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
6-(2-bromophenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808158
1-bromo-2-pentylsulfanylbenzene
CID 91658468
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
1-(2-bromophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79445979
N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
CID 60684285
(2R)-N-[3-(2-bromophenoxy)propyl]butan-2-amine
CID 2182681
N-[2-[(2-bromophenyl)methoxy]ethyl]butan-2-amine
CID 82825030
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
5-methyl-N-[2-(2-methylphenyl)sulfanylethyl]hexan-2-amine
CID 55194967
N-[2-(2-fluorophenyl)sulfanylethyl]heptan-2-amine
CID 60688009
N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
CID 86958637

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine?
The IUPAC name of N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine (CID 62576173) is N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine.
What is the SMILES notation for N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine?
The canonical SMILES for N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine is CCC(C)NCCSc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine?
The InChIKey is DPIBVNBNBBFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-10(2)14-8-9-15-12-7-5-4-6-11(12)13/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine?
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine has a molecular weight of 288.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine is sourced from PubChem (CID 62576173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).