1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

C13H20BrNS — CID 65131430

IUPAC1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrNS/c1-10(2)16-9-13(15-3)8-11-5-4-6-12(14)7-11/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyCVQHNGPAVAHFBH-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.72
Rot. Bonds6

About 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine

1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (PubChem CID 65131430) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
PubChem CID65131430
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
SMILESCNC(CSC(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C13H20BrNS/c1-10(2)16-9-13(15-3)8-11-5-4-6-12(14)7-11/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyCVQHNGPAVAHFBH-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-bromophenyl)sulfanyl-N-methyl-3-phenylpropan-2-amine
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1-(3-bromophenyl)-N-methylhex-4-yn-2-amine
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1-(3-bromophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
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1-(4-chloro-3-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine (CID 65131430) is 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is CNC(CSC(C)C)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
The InChIKey is CVQHNGPAVAHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-10(2)16-9-13(15-3)8-11-5-4-6-12(14)7-11/h4-7,10,13,15H,8-9H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine?
1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine has a molecular weight of 302.28 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine is sourced from PubChem (CID 65131430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).