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

C14H23NO3S — CID 115711694

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)S(C)=O)cc1OC
InChIInChI=1S/C14H23NO3S/c1-11(19(4)16)7-8-15-10-12-5-6-13(17-2)14(9-12)18-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyKQYNYZLKRUJFCF-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.95
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115711694) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
PubChem CID115711694
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)S(C)=O)cc1OC
InChIInChI=1S/C14H23NO3S/c1-11(19(4)16)7-8-15-10-12-5-6-13(17-2)14(9-12)18-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyKQYNYZLKRUJFCF-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

N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 115896106
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N,N-dimethyl-4-[(3-methylsulfinylbutylamino)methyl]aniline
CID 115711614
N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 115711701
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine (CID 115711694) is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine is COc1ccc(CNCCC(C)S(C)=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is KQYNYZLKRUJFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11(19(4)16)7-8-15-10-12-5-6-13(17-2)14(9-12)18-3/h5-6,9,11,15H,7-8,10H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine 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-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115711694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).