[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine

C14H23NO2S — CID 63857035

IUPAC[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
SMILESCOCCCSCCCOc1ccc(CN)cc1
InChIInChI=1S/C14H23NO2S/c1-16-8-2-10-18-11-3-9-17-14-6-4-13(12-15)5-7-14/h4-7H,2-3,8-12,15H2,1H3
InChIKeyONYYKRPWDDBREF-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.68
Rot. Bonds10

About [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine

[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine (PubChem CID 63857035) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
PubChem CID63857035
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
SMILESCOCCCSCCCOc1ccc(CN)cc1
InChIInChI=1S/C14H23NO2S/c1-16-8-2-10-18-11-3-9-17-14-6-4-13(12-15)5-7-14/h4-7H,2-3,8-12,15H2,1H3
InChIKeyONYYKRPWDDBREF-UHFFFAOYSA-N
XLogP2.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070
(4-decoxyphenyl)methanamine
CID 55187501
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
CID 143392646
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63856873
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
8-[4-(aminomethyl)phenoxy]octan-1-ol
CID 71278332
[4-(4-propoxyphenoxy)phenyl]methanamine
CID 28971093

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine (CID 63857035) is [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine is COCCCSCCCOc1ccc(CN)cc1.
What is the InChIKey of [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine?
The InChIKey is ONYYKRPWDDBREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-16-8-2-10-18-11-3-9-17-14-6-4-13(12-15)5-7-14/h4-7H,2-3,8-12,15H2,1H3.
What are the key properties of [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine?
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine has a molecular weight of 269.41 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 63857035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).