2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine

C16H27NS — CID 66349687

IUPAC2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCCSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NS/c1-4-5-6-10-18-16-9-7-8-15(11-16)13-17-12-14(2)3/h7-9,11,14,17H,4-6,10,12-13H2,1-3H3
InChIKeyCALPPUSDOULTIG-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.71
Rot. Bonds9

About 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine

2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 66349687) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
PubChem CID66349687
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCCSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NS/c1-4-5-6-10-18-16-9-7-8-15(11-16)13-17-12-14(2)3/h7-9,11,14,17H,4-6,10,12-13H2,1-3H3
InChIKeyCALPPUSDOULTIG-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.71
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

N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62451172

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine (CID 66349687) is 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine is CCCCCSc1cccc(CNCC(C)C)c1.
What is the InChIKey of 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is CALPPUSDOULTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-4-5-6-10-18-16-9-7-8-15(11-16)13-17-12-14(2)3/h7-9,11,14,17H,4-6,10,12-13H2,1-3H3.
What are the key properties of 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine?
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).