N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine

C16H27NO2S — CID 115711791

IUPACN-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCCCCOc1ccc(CNCCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-4-5-12-19-16-8-6-15(7-9-16)13-17-11-10-14(2)20(3)18/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyGRLSLURVTLJZIC-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.11
Rot. Bonds10

About N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine

N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115711791) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
PubChem CID115711791
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCCCCOc1ccc(CNCCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-4-5-12-19-16-8-6-15(7-9-16)13-17-11-10-14(2)20(3)18/h6-9,14,17H,4-5,10-13H2,1-3H3
InChIKeyGRLSLURVTLJZIC-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.11
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

3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 115711701
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764090
N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
CID 115711614
2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 115632357
methyl 4-[(3-methylsulfinylbutylamino)methyl]benzoate
CID 115924396
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
1-methoxy-4-[(4-pentoxyphenyl)methylamino]butan-2-ol
CID 103876257
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
CID 17210721
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine (CID 115711791) is N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine is CCCCOc1ccc(CNCCC(C)S(C)=O)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is GRLSLURVTLJZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-5-12-19-16-8-6-15(7-9-16)13-17-11-10-14(2)20(3)18/h6-9,14,17H,4-5,10-13H2,1-3H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115711791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).