2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine

C16H27NOS — CID 66348917

IUPAC2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
SMILESCCCC(C)CSc1cccc(CNCCOC)c1
InChIInChI=1S/C16H27NOS/c1-4-6-14(2)13-19-16-8-5-7-15(11-16)12-17-9-10-18-3/h5,7-8,11,14,17H,4,6,9-10,12-13H2,1-3H3
InChIKeyUGLVXELDAQVDPH-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.95
Rot. Bonds10

About 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine

2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 66348917) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
PubChem CID66348917
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
SMILESCCCC(C)CSc1cccc(CNCCOC)c1
InChIInChI=1S/C16H27NOS/c1-4-6-14(2)13-19-16-8-5-7-15(11-16)12-17-9-10-18-3/h5,7-8,11,14,17H,4,6,9-10,12-13H2,1-3H3
InChIKeyUGLVXELDAQVDPH-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
2-methoxy-N-[[3-(1-phenylethylsulfanyl)phenyl]methyl]ethanamine
CID 66347565
N-[[3-(difluoromethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348149
N-[[3-(3-ethylsulfonylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 66348142
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylpropanamide
CID 66348346
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 106931174
3-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-N,N-dimethylpropanamide
CID 66349314
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutanoic acid
CID 66349116
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine (CID 66348917) is 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine is CCCC(C)CSc1cccc(CNCCOC)c1.
What is the InChIKey of 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is UGLVXELDAQVDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-6-14(2)13-19-16-8-5-7-15(11-16)12-17-9-10-18-3/h5,7-8,11,14,17H,4,6,9-10,12-13H2,1-3H3.
What are the key properties of 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine?
2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 281.47 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 66348917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).