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

C14H23NO2S — CID 115639231

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(CNCCCCSC)cc1OC
InChIInChI=1S/C14H23NO2S/c1-16-13-7-6-12(10-14(13)17-2)11-15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3
InChIKeyDUVXUQCFQPXCFW-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.94
Rot. Bonds9

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

N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639231) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639231
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(CNCCCCSC)cc1OC
InChIInChI=1S/C14H23NO2S/c1-16-13-7-6-12(10-14(13)17-2)11-15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3
InChIKeyDUVXUQCFQPXCFW-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.94
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

2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17294501
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(4-methoxy-3-methylsulfanylphenyl)methyl]butan-1-amine
CID 115625509
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639231) is N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is COc1ccc(CNCCCCSC)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is DUVXUQCFQPXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-16-13-7-6-12(10-14(13)17-2)11-15-8-4-5-9-18-3/h6-7,10,15H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.94, 9 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]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).