1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine

C14H22BrNS — CID 114284878

IUPAC1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
SMILESCC(C)CC(C)C(N)CSc1cccc(Br)c1
InChIInChI=1S/C14H22BrNS/c1-10(2)7-11(3)14(16)9-17-13-6-4-5-12(15)8-13/h4-6,8,10-11,14H,7,9,16H2,1-3H3
InChIKeyJXGWDCWHYKZKEJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.55
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine

1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine (PubChem CID 114284878) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
PubChem CID114284878
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine
SMILESCC(C)CC(C)C(N)CSc1cccc(Br)c1
InChIInChI=1S/C14H22BrNS/c1-10(2)7-11(3)14(16)9-17-13-6-4-5-12(15)8-13/h4-6,8,10-11,14H,7,9,16H2,1-3H3
InChIKeyJXGWDCWHYKZKEJ-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
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CID 114856105
[1-(3-bromophenyl)sulfanyl-4-ethylhexan-2-yl]hydrazine
CID 105238478
1-(4-bromophenyl)sulfanyl-3-methylbutan-2-amine
CID 66054298
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
CID 66159023
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine (CID 114284878) is 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine is CC(C)CC(C)C(N)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine?
The InChIKey is JXGWDCWHYKZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-10(2)7-11(3)14(16)9-17-13-6-4-5-12(15)8-13/h4-6,8,10-11,14H,7,9,16H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine?
1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine has a molecular weight of 316.31 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3,5-dimethylhexan-2-amine is sourced from PubChem (CID 114284878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).