2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine

C14H23NS — CID 114333818

IUPAC2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
SMILESCC(C)(N)CSCCCCc1ccccc1
InChIInChI=1S/C14H23NS/c1-14(2,15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3
InChIKeyMQPWSKDMCKRCQV-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.48
Rot. Bonds7

About 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine

2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine (PubChem CID 114333818) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
PubChem CID114333818
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
SMILESCC(C)(N)CSCCCCc1ccccc1
InChIInChI=1S/C14H23NS/c1-14(2,15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3
InChIKeyMQPWSKDMCKRCQV-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethylsulfanylpentylbenzene
CID 90738401
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
4-phenylbutylbenzene
CID 141301927
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
CID 114335103
27,27-dimethyloctacosylbenzene
CID 140589361
3-(tert-butyldisulfanyl)propylbenzene
CID 162715154
2-methyl-6-phenylhexan-2-ol
CID 12716611
methyl 3-cyano-3-hydroxy-4-(5-phenylpentylsulfanyl)butanoate
CID 10519818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine?
The IUPAC name of 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine (CID 114333818) is 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine?
The canonical SMILES for 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine is CC(C)(N)CSCCCCc1ccccc1.
What is the InChIKey of 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine?
The InChIKey is MQPWSKDMCKRCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-14(2,15)12-16-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12,15H2,1-2H3.
What are the key properties of 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine?
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine is sourced from PubChem (CID 114333818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).