[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine

C12H18BrNS — CID 107752055

IUPAC[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
SMILESCCC(C)CSc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNS/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeySNPWVNXBOICLJB-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.05
Rot. Bonds5

About [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine

[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine (PubChem CID 107752055) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
PubChem CID107752055
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine
SMILESCCC(C)CSc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNS/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeySNPWVNXBOICLJB-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180
[3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752081
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
(3-bromo-4-propylsulfanylphenyl)methanamine
CID 82810290
2-(3-bromo-4-ethylsulfanylphenyl)ethanamine
CID 105424591
[2-bromo-3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752093
(3-bromo-4-propan-2-ylphenyl)methanamine
CID 83840012
4-(aminomethyl)-2-bromo-N-butan-2-yl-N-ethylaniline
CID 82793395
5-amino-2-(2-methylbutylsulfanyl)benzenesulfonamide
CID 107748040
3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
CID 82809085
(3-bromo-4-pyridin-4-ylsulfanylphenyl)methanamine
CID 82809728
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine (CID 107752055) is [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine is CCC(C)CSc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine?
The InChIKey is SNPWVNXBOICLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-9(2)8-15-12-5-4-10(7-14)6-11(12)13/h4-6,9H,3,7-8,14H2,1-2H3.
What are the key properties of [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine?
[3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine has a molecular weight of 288.25 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methylbutylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 107752055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).