N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

C16H25NOS — CID 66347473

IUPACN-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCC2CCOCC2)c1
InChIInChI=1S/C16H25NOS/c1-2-8-17-12-15-4-3-5-16(11-15)19-13-14-6-9-18-10-7-14/h3-5,11,14,17H,2,6-10,12-13H2,1H3
InChIKeyUDNDUSOTCRGRRU-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.70
Rot. Bonds7

About N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 66347473) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID66347473
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCC2CCOCC2)c1
InChIInChI=1S/C16H25NOS/c1-2-8-17-12-15-4-3-5-16(11-15)19-13-14-6-9-18-10-7-14/h3-5,11,14,17H,2,6-10,12-13H2,1H3
InChIKeyUDNDUSOTCRGRRU-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348132
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106931170
N-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61313216
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[3-(propylaminomethyl)phenyl]oxane-4-carboxamide
CID 106910686
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (CID 66347473) is N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCC2CCOCC2)c1.
What is the InChIKey of N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is UDNDUSOTCRGRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-2-8-17-12-15-4-3-5-16(11-15)19-13-14-6-9-18-10-7-14/h3-5,11,14,17H,2,6-10,12-13H2,1H3.
What are the key properties of N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).