3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine

C15H23NO2S — CID 115711701

IUPAC3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccc(CNCCC(C)S(C)=O)cc1
InChIInChI=1S/C15H23NO2S/c1-4-11-18-15-7-5-14(6-8-15)12-16-10-9-13(2)19(3)17/h4-8,13,16H,1,9-12H2,2-3H3
InChIKeyJPNQNMGXIMRKND-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.50
Rot. Bonds9

About 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine

3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine (PubChem CID 115711701) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
PubChem CID115711701
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
SMILESC=CCOc1ccc(CNCCC(C)S(C)=O)cc1
InChIInChI=1S/C15H23NO2S/c1-4-11-18-15-7-5-14(6-8-15)12-16-10-9-13(2)19(3)17/h4-8,13,16H,1,9-12H2,2-3H3
InChIKeyJPNQNMGXIMRKND-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
2-methyl-N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]propanamide
CID 28651449
N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
CID 115711614
methyl 4-[(3-methylsulfinylbutylamino)methyl]benzoate
CID 115924396
N-[(4-prop-2-enoxyphenyl)methyl]hexadecan-1-amine
CID 54847664
1-[(4-prop-2-enoxyphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290477
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
N-[(4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291144
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764090
N',N'-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17293221
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785
4-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]phenol
CID 61237649

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine (CID 115711701) is 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine is C=CCOc1ccc(CNCCC(C)S(C)=O)cc1.
What is the InChIKey of 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
The InChIKey is JPNQNMGXIMRKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-11-18-15-7-5-14(6-8-15)12-16-10-9-13(2)19(3)17/h4-8,13,16H,1,9-12H2,2-3H3.
What are the key properties of 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine?
3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115711701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).