3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine

C13H21NS — CID 116925151

IUPAC3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(CC(C)(C)CCN)cc1
InChIInChI=1S/C13H21NS/c1-13(2,8-9-14)10-11-4-6-12(15-3)7-5-11/h4-7H,8-10,14H2,1-3H3
InChIKeyCOXIAYBPHRZUHQ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.33
Rot. Bonds5

About 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine

3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine (PubChem CID 116925151) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
PubChem CID116925151
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(CC(C)(C)CCN)cc1
InChIInChI=1S/C13H21NS/c1-13(2,8-9-14)10-11-4-6-12(15-3)7-5-11/h4-7H,8-10,14H2,1-3H3
InChIKeyCOXIAYBPHRZUHQ-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Tert-butylphenyl methyl sulfide
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(S)-2-amino-1-(4-butylthiophenyl)-propane
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1-(4-Methylsulfanylphenyl)butan-2-amine
CID 43565977
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-methylthiophenyl)-propane
CID 44424446
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine (CID 116925151) is 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine is CSc1ccc(CC(C)(C)CCN)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine?
The InChIKey is COXIAYBPHRZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-13(2,8-9-14)10-11-4-6-12(15-3)7-5-11/h4-7H,8-10,14H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine?
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine has a molecular weight of 223.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 116925151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).