N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine

C14H23NO2S — CID 115604383

IUPACN-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1ccc(OC)c(CNCCC(C)SC)c1
InChIInChI=1S/C14H23NO2S/c1-11(18-4)7-8-15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyLXPGNJCGXLZREH-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.93
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine

N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604383) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604383
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1ccc(OC)c(CNCCC(C)SC)c1
InChIInChI=1S/C14H23NO2S/c1-11(18-4)7-8-15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3
InChIKeyLXPGNJCGXLZREH-UHFFFAOYSA-N
XLogP2.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.93
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-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
N'-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 112690313
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604448
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
5-(2,5-dimethoxyphenyl)-N-ethyl-3-methylpentan-1-amine
CID 65304513
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
1-[(2,5-dimethoxyphenyl)methylamino]pentan-2-ol
CID 111118852
4-[2-[(2,5-dimethoxyphenyl)methylamino]ethyl]phenol
CID 61239059

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine (CID 115604383) is N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine is COc1ccc(OC)c(CNCCC(C)SC)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is LXPGNJCGXLZREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11(18-4)7-8-15-10-12-9-13(16-2)5-6-14(12)17-3/h5-6,9,11,15H,7-8,10H2,1-4H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).