2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine

C14H23NS — CID 64650723

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
SMILESCCC(NC)C(C)Sc1ccc(C)c(C)c1
InChIInChI=1S/C14H23NS/c1-6-14(15-5)12(4)16-13-8-7-10(2)11(3)9-13/h7-9,12,14-15H,6H2,1-5H3
InChIKeyCVSGEELZKUPKEQ-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.78
Rot. Bonds5

About 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine

2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine (PubChem CID 64650723) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
PubChem CID64650723
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
SMILESCCC(NC)C(C)Sc1ccc(C)c(C)c1
InChIInChI=1S/C14H23NS/c1-6-14(15-5)12(4)16-13-8-7-10(2)11(3)9-13/h7-9,12,14-15H,6H2,1-5H3
InChIKeyCVSGEELZKUPKEQ-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)-N-methylpentan-3-amine
CID 79307170
1-(3,4-dimethylphenyl)sulfanyl-N-methylbutan-2-amine
CID 64648565
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylpentan-3-amine
CID 102926363
2-(2-bromophenyl)sulfanyl-N-methylpentan-3-amine
CID 64615398
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
2-(2,5-dimethylphenyl)sulfanyl-N-ethylpentan-3-amine
CID 64649608
N-methyl-2-pyrazin-2-ylsulfanylpentan-3-amine
CID 64628639
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
2-(3-bromophenyl)sulfanyl-N-propylpentan-3-amine
CID 64633184
2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
CID 117034622
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine (CID 64650723) is 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine is CCC(NC)C(C)Sc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine?
The InChIKey is CVSGEELZKUPKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-6-14(15-5)12(4)16-13-8-7-10(2)11(3)9-13/h7-9,12,14-15H,6H2,1-5H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine?
2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine has a molecular weight of 237.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine is sourced from PubChem (CID 64650723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).