N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine

C13H21NO3S — CID 115763989

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCOc1ccc(CNCC(C)S(C)=O)cc1OC
InChIInChI=1S/C13H21NO3S/c1-10(18(4)15)8-14-9-11-5-6-12(16-2)13(7-11)17-3/h5-7,10,14H,8-9H2,1-4H3
InChIKeyKVVZIKSTJXJBSR-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.56
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 115763989) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID115763989
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCOc1ccc(CNCC(C)S(C)=O)cc1OC
InChIInChI=1S/C13H21NO3S/c1-10(18(4)15)8-14-9-11-5-6-12(16-2)13(7-11)17-3/h5-7,10,14H,8-9H2,1-4H3
InChIKeyKVVZIKSTJXJBSR-UHFFFAOYSA-N
XLogP1.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 115896106
2-methylsulfinyl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115763905
2-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115592709
N-[[4-(methoxymethyl)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764049
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
N'-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441147
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
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]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine (CID 115763989) is N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine is COc1ccc(CNCC(C)S(C)=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is KVVZIKSTJXJBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(18(4)15)8-14-9-11-5-6-12(16-2)13(7-11)17-3/h5-7,10,14H,8-9H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.56, 7 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]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115763989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).