2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine

C19H33NS — CID 66349477

IUPAC2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
SMILESCCCCCCCCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C19H33NS/c1-5-6-7-8-9-10-14-21-18-13-11-12-17(15-18)16-20-19(2,3)4/h11-13,15,20H,5-10,14,16H2,1-4H3
InChIKeyYBJUDFVVHBNPBV-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.03
Rot. Bonds10

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

2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine (PubChem CID 66349477) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
PubChem CID66349477
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
SMILESCCCCCCCCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C19H33NS/c1-5-6-7-8-9-10-14-21-18-13-11-12-17(15-18)16-20-19(2,3)4/h11-13,15,20H,5-10,14,16H2,1-4H3
InChIKeyYBJUDFVVHBNPBV-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.03
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-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
(3-pentylsulfanylphenyl)methanol
CID 66347769
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
N-[[3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63492481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine (CID 66349477) is 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine is CCCCCCCCSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine?
The InChIKey is YBJUDFVVHBNPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-5-6-7-8-9-10-14-21-18-13-11-12-17(15-18)16-20-19(2,3)4/h11-13,15,20H,5-10,14,16H2,1-4H3.
What are the key properties of 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine?
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine has a molecular weight of 307.55 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 66349477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).