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

C12H19NS — CID 116924975

IUPAC2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(CCC(C)CN)cc1
InChIInChI=1S/C12H19NS/c1-10(9-13)3-4-11-5-7-12(14-2)8-6-11/h5-8,10H,3-4,9,13H2,1-2H3
InChIKeyKWALQJXYLURTSG-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.94
Rot. Bonds5

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

2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine (PubChem CID 116924975) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine
PubChem CID116924975
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(CCC(C)CN)cc1
InChIInChI=1S/C12H19NS/c1-10(9-13)3-4-11-5-7-12(14-2)8-6-11/h5-8,10H,3-4,9,13H2,1-2H3
InChIKeyKWALQJXYLURTSG-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-iodobutyl)-4-methylsulfanylbenzene
CID 172781029
4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
CID 116998753
2-methyl-4-(4-propan-2-yloxyphenyl)butan-1-amine
CID 116924949
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
2-[4-(4-methylsulfanylphenoxy)phenyl]ethanamine
CID 63801985
1-[4-(4-methylsulfanylphenyl)butan-2-yl]piperazine
CID 116931963
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
1-(3-bromopropyl)-4-methylsulfanylbenzene
CID 53433990
2-methyl-3-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 116924750
(2S)-2-amino-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]pentanamide
CID 110482514
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine (CID 116924975) is 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine is CSc1ccc(CCC(C)CN)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The InChIKey is KWALQJXYLURTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10(9-13)3-4-11-5-7-12(14-2)8-6-11/h5-8,10H,3-4,9,13H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine?
2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 116924975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).