3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine

C12H19NS — CID 117299558

IUPAC3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(C(C)CCN)c(C)c1
InChIInChI=1S/C12H19NS/c1-9(6-7-13)12-5-4-11(14-3)8-10(12)2/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyOGXVQLKFNZLYNS-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.17
Rot. Bonds4

About 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine

3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine (PubChem CID 117299558) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine
PubChem CID117299558
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(C(C)CCN)c(C)c1
InChIInChI=1S/C12H19NS/c1-9(6-7-13)12-5-4-11(14-3)8-10(12)2/h4-5,8-9H,6-7,13H2,1-3H3
InChIKeyOGXVQLKFNZLYNS-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 117320871
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
CID 117324132
(2-methyl-4-methylsulfanylphenyl)methanamine
CID 63814506
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782148
2-amino-2-(2-methyl-4-methylsulfanylphenyl)acetic acid
CID 117302066
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
3-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 82492113
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-[2-(difluoromethyl)-5-methylphenyl]butan-1-amine
CID 117304369
3-(5-chloro-2-fluoro-3-methylphenyl)butan-1-amine
CID 84784490

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine (CID 117299558) is 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine is CSc1ccc(C(C)CCN)c(C)c1.
What is the InChIKey of 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine?
The InChIKey is OGXVQLKFNZLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9(6-7-13)12-5-4-11(14-3)8-10(12)2/h4-5,8-9H,6-7,13H2,1-3H3.
What are the key properties of 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine?
3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 117299558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).