N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine

C19H33NS — CID 66348443

IUPACN-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCCCCCCSc1cccc(CNCCC)c1
InChIInChI=1S/C19H33NS/c1-3-5-6-7-8-9-10-15-21-19-13-11-12-18(16-19)17-20-14-4-2/h11-13,16,20H,3-10,14-15,17H2,1-2H3
InChIKeyLWUYKOWYLJUYHG-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.03
Rot. Bonds13

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

N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 66348443) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
PubChem CID66348443
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC NameN-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCCCCCCCSc1cccc(CNCCC)c1
InChIInChI=1S/C19H33NS/c1-3-5-6-7-8-9-10-15-21-19-13-11-12-18(16-19)17-20-14-4-2/h11-13,16,20H,3-10,14-15,17H2,1-2H3
InChIKeyLWUYKOWYLJUYHG-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
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

4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
(3-pentylsulfanylphenyl)methanol
CID 66347769
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144

Frequently Asked Questions

What is the IUPAC name of N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine (CID 66348443) is N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine is CCCCCCCCCSc1cccc(CNCCC)c1.
What is the InChIKey of N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is LWUYKOWYLJUYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-3-5-6-7-8-9-10-15-21-19-13-11-12-18(16-19)17-20-14-4-2/h11-13,16,20H,3-10,14-15,17H2,1-2H3.
What are the key properties of N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine?
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 307.55 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66348443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).