2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine

C16H25NOS — CID 62764881

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cccc(CSC(C)CNCC2CCCO2)c1
InChIInChI=1S/C16H25NOS/c1-13-5-3-6-15(9-13)12-19-14(2)10-17-11-16-7-4-8-18-16/h3,5-6,9,14,16-17H,4,7-8,10-12H2,1-2H3
InChIKeyBUISGLOYBPEHPF-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.39
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine

2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 62764881) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID62764881
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1cccc(CSC(C)CNCC2CCCO2)c1
InChIInChI=1S/C16H25NOS/c1-13-5-3-6-15(9-13)12-19-14(2)10-17-11-16-7-4-8-18-16/h3,5-6,9,14,16-17H,4,7-8,10-12H2,1-2H3
InChIKeyBUISGLOYBPEHPF-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550383
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
2-(3-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62582422
2-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62573039
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
CID 102925959
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylpropan-1-amine
CID 40654008
N-[2-(3-methylphenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163255
2-(2-methylsulfonylethylsulfanyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 63659784
2-(2-methylsulfanylphenoxy)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 63649409

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine (CID 62764881) is 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine is Cc1cccc(CSC(C)CNCC2CCCO2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is BUISGLOYBPEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13-5-3-6-15(9-13)12-19-14(2)10-17-11-16-7-4-8-18-16/h3,5-6,9,14,16-17H,4,7-8,10-12H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 62764881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).