N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine

C14H23NO3S — CID 115632567

IUPACN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1cc(CNCCS(C)=O)ccc1OC(C)C
InChIInChI=1S/C14H23NO3S/c1-11(2)18-13-6-5-12(9-14(13)17-3)10-15-7-8-19(4)16/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyCRKPNFUNPRBQPR-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.95
Rot. Bonds8

About N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine

N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632567) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632567
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1cc(CNCCS(C)=O)ccc1OC(C)C
InChIInChI=1S/C14H23NO3S/c1-11(2)18-13-6-5-12(9-14(13)17-3)10-15-7-8-19(4)16/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyCRKPNFUNPRBQPR-UHFFFAOYSA-N
XLogP1.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.95
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

1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenylethanamine
CID 39422750
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737
4,4,4-trifluoro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 79037389
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine (CID 115632567) is N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine is COc1cc(CNCCS(C)=O)ccc1OC(C)C.
What is the InChIKey of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is CRKPNFUNPRBQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(2)18-13-6-5-12(9-14(13)17-3)10-15-7-8-19(4)16/h5-6,9,11,15H,7-8,10H2,1-4H3.
What are the key properties of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine?
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 285.41 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).