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

C13H21NO3S — CID 115632916

IUPACN-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCOc1cccc(CNCCCS(C)=O)c1OC
InChIInChI=1S/C13H21NO3S/c1-16-12-7-4-6-11(13(12)17-2)10-14-8-5-9-18(3)15/h4,6-7,14H,5,8-10H2,1-3H3
InChIKeyCKFNOZKTJGFCQR-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.56
Rot. Bonds8

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

N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115632916) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115632916
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCOc1cccc(CNCCCS(C)=O)c1OC
InChIInChI=1S/C13H21NO3S/c1-16-12-7-4-6-11(13(12)17-2)10-14-8-5-9-18(3)15/h4,6-7,14H,5,8-10H2,1-3H3
InChIKeyCKFNOZKTJGFCQR-UHFFFAOYSA-N
XLogP1.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632638
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17206692
N-[3-[(2,3-dimethoxyphenyl)methylamino]propyl]acetamide
CID 82364656
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
5-[(2,3-dimethoxyphenyl)methylamino]pentan-1-ol
CID 17206697
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256
CID 59317356
CID 59317356
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295657
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 115632916) is N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine is COc1cccc(CNCCCS(C)=O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is CKFNOZKTJGFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-16-12-7-4-6-11(13(12)17-2)10-14-8-5-9-18(3)15/h4,6-7,14H,5,8-10H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115632916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).