N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine

C17H29NOS — CID 107764019

IUPACN-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCC(C)C)c1ccc(OC)cc1
InChIInChI=1S/C17H29NOS/c1-5-11-18-17(13-20-12-10-14(2)3)15-6-8-16(19-4)9-7-15/h6-9,14,17-18H,5,10-13H2,1-4H3
InChIKeyPYBKVIIDKXOMPH-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.52
Rot. Bonds10

About N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine

N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine (PubChem CID 107764019) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
PubChem CID107764019
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCC(C)C)c1ccc(OC)cc1
InChIInChI=1S/C17H29NOS/c1-5-11-18-17(13-20-12-10-14(2)3)15-6-8-16(19-4)9-7-15/h6-9,14,17-18H,5,10-13H2,1-4H3
InChIKeyPYBKVIIDKXOMPH-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.52
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

1-(4-methoxyphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161012
N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107763957
N-[1-(4-ethoxyphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64615746
N-[1-(4-ethoxyphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64613678
N-[2-(2-methoxyethylsulfanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 64610335
N-[1-(4-methylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64614922
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
1-(4-methoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63414142
N-[1-(4-ethylphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64614295
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
1-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 60697408
N-(3-ethylsulfanylpropyl)-1-(4-methoxyphenyl)propan-1-amine
CID 115899650

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine (CID 107764019) is N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCCC(C)C)c1ccc(OC)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The InChIKey is PYBKVIIDKXOMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-11-18-17(13-20-12-10-14(2)3)15-6-8-16(19-4)9-7-15/h6-9,14,17-18H,5,10-13H2,1-4H3.
What are the key properties of N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine has a molecular weight of 295.49 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 107764019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).