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

C13H21NO4S — CID 54905855

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCOc1ccc(CNCCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H21NO4S/c1-17-12-6-5-11(13(9-12)18-2)10-14-7-4-8-19(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyBIHWKNOZHHXARC-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.23
Rot. Bonds8

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

N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905855) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905855
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCOc1ccc(CNCCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H21NO4S/c1-17-12-6-5-11(13(9-12)18-2)10-14-7-4-8-19(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyBIHWKNOZHHXARC-UHFFFAOYSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
CID 61262890
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
CID 106723733
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54905855) is N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine is COc1ccc(CNCCCS(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is BIHWKNOZHHXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-17-12-6-5-11(13(9-12)18-2)10-14-7-4-8-19(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).