N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine

C15H25NOS — CID 66347667

IUPACN-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCCOCC)c1
InChIInChI=1S/C15H25NOS/c1-3-9-16-13-14-7-5-8-15(12-14)18-11-6-10-17-4-2/h5,7-8,12,16H,3-4,6,9-11,13H2,1-2H3
InChIKeySVQGHTDPCSUTAL-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.70
Rot. Bonds10

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

N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 66347667) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID66347667
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC NameN-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCCOCC)c1
InChIInChI=1S/C15H25NOS/c1-3-9-16-13-14-7-5-8-15(12-14)18-11-6-10-17-4-2/h5,7-8,12,16H,3-4,6,9-11,13H2,1-2H3
InChIKeySVQGHTDPCSUTAL-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
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

N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[[3-(cyclopropylmethoxymethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106931170
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
3-(3-ethoxypropylsulfanyl)phenol
CID 104590102
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine (CID 66347667) is N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCCCOCC)c1.
What is the InChIKey of N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is SVQGHTDPCSUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-3-9-16-13-14-7-5-8-15(12-14)18-11-6-10-17-4-2/h5,7-8,12,16H,3-4,6,9-11,13H2,1-2H3.
What are the key properties of N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).