[4-(3-propylsulfanylpropoxy)phenyl]methanamine

C13H21NOS — CID 43530070

IUPAC[4-(3-propylsulfanylpropoxy)phenyl]methanamine
SMILESCCCSCCCOc1ccc(CN)cc1
InChIInChI=1S/C13H21NOS/c1-2-9-16-10-3-8-15-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11,14H2,1H3
InChIKeyRVEJKPZWRJIRKP-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.06
Rot. Bonds8

About [4-(3-propylsulfanylpropoxy)phenyl]methanamine

[4-(3-propylsulfanylpropoxy)phenyl]methanamine (PubChem CID 43530070) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is [4-(3-propylsulfanylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-(3-propylsulfanylpropoxy)phenyl]methanamine
PubChem CID43530070
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name[4-(3-propylsulfanylpropoxy)phenyl]methanamine
SMILESCCCSCCCOc1ccc(CN)cc1
InChIInChI=1S/C13H21NOS/c1-2-9-16-10-3-8-15-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11,14H2,1H3
InChIKeyRVEJKPZWRJIRKP-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.06
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

[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
(4-decoxyphenyl)methanamine
CID 55187501
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988756
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
[4-(4-propoxyphenoxy)phenyl]methanamine
CID 28971093
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277

Frequently Asked Questions

What is the IUPAC name of [4-(3-propylsulfanylpropoxy)phenyl]methanamine?
The IUPAC name of [4-(3-propylsulfanylpropoxy)phenyl]methanamine (CID 43530070) is [4-(3-propylsulfanylpropoxy)phenyl]methanamine.
What is the SMILES notation for [4-(3-propylsulfanylpropoxy)phenyl]methanamine?
The canonical SMILES for [4-(3-propylsulfanylpropoxy)phenyl]methanamine is CCCSCCCOc1ccc(CN)cc1.
What is the InChIKey of [4-(3-propylsulfanylpropoxy)phenyl]methanamine?
The InChIKey is RVEJKPZWRJIRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-9-16-10-3-8-15-13-6-4-12(11-14)5-7-13/h4-7H,2-3,8-11,14H2,1H3.
What are the key properties of [4-(3-propylsulfanylpropoxy)phenyl]methanamine?
[4-(3-propylsulfanylpropoxy)phenyl]methanamine has a molecular weight of 239.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-propylsulfanylpropoxy)phenyl]methanamine is sourced from PubChem (CID 43530070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).