N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine

C16H27NO3S — CID 64657838

IUPACN-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine
SMILESCCNC(c1ccc(OC)cc1)C(C)S(=O)CCCOC
InChIInChI=1S/C16H27NO3S/c1-5-17-16(13(2)21(18)12-6-11-19-3)14-7-9-15(20-4)10-8-14/h7-10,13,16-17H,5-6,11-12H2,1-4H3
InChIKeyHMBNBKXOUZJXSE-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.52
Rot. Bonds10

About N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine

N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine (PubChem CID 64657838) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine
PubChem CID64657838
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine
SMILESCCNC(c1ccc(OC)cc1)C(C)S(=O)CCCOC
InChIInChI=1S/C16H27NO3S/c1-5-17-16(13(2)21(18)12-6-11-19-3)14-7-9-15(20-4)10-8-14/h7-10,13,16-17H,5-6,11-12H2,1-4H3
InChIKeyHMBNBKXOUZJXSE-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.52
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

N-ethyl-1-(4-methoxyphenyl)-2-propylsulfanylpropan-1-amine
CID 64614912
1-(4-ethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine
CID 64658616
N-ethyl-1-(4-methoxyphenyl)-2-propylpentan-1-amine
CID 82985129
2-ethoxy-N-ethyl-1-(4-methoxyphenyl)-3-methylbutan-1-amine
CID 116721317
1-(4-methoxyphenyl)-2-(3-methoxypropylsulfanyl)-N-methylpropan-1-amine
CID 64626669
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
N-ethyl-1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethanamine
CID 64652051
2-(3-methoxypropylsulfinyl)-N-methylpentan-3-amine
CID 64658222
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43489198
N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 45262997
1-(4-methoxyphenyl)-2-N-(3-methoxypropyl)-1-N,2-N-dimethylpropane-1,2-diamine
CID 62985686

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine?
The IUPAC name of N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine (CID 64657838) is N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine.
What is the SMILES notation for N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine?
The canonical SMILES for N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine is CCNC(c1ccc(OC)cc1)C(C)S(=O)CCCOC.
What is the InChIKey of N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine?
The InChIKey is HMBNBKXOUZJXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-17-16(13(2)21(18)12-6-11-19-3)14-7-9-15(20-4)10-8-14/h7-10,13,16-17H,5-6,11-12H2,1-4H3.
What are the key properties of N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine?
N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methoxyphenyl)-2-(3-methoxypropylsulfinyl)propan-1-amine is sourced from PubChem (CID 64657838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).