1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine

C12H19NO3 — CID 71492453

IUPAC1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
SMILESCOc1cc(OC)c(OC)c(CC(C)N)[13cH]1
InChIInChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/i6+1
InChIKeyMJIBJXKJBRLSQA-PTQBSOBMSA-N
MW226.28 g/mol
LogP1.60
Rot. Bonds5

About 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine

1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine (PubChem CID 71492453) has the molecular formula C12H19NO3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
PubChem CID71492453
Molecular FormulaC12H19NO3
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
SMILESCOc1cc(OC)c(OC)c(CC(C)N)[13cH]1
InChIInChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/i6+1
InChIKeyMJIBJXKJBRLSQA-PTQBSOBMSA-N
XLogP1.60
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597
1-(2,5-dimethoxy-3-methylselanylphenyl)propan-2-amine
CID 89396995
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
CID 117489390
(2R)-1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236355
1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
CID 71236348
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
1-(4-bromo-3-chloro-2,5-dimethoxyphenyl)propan-2-amine
CID 169028862
1-(3-chloro-4,5-dimethoxy-2-propan-2-ylphenyl)propan-2-amine
CID 117432479
6-(2-aminopropyl)-2-chloro-3,4-dimethoxyphenol
CID 117366752
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-amine
CID 13209710
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The IUPAC name of 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine (CID 71492453) is 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The canonical SMILES for 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine is COc1cc(OC)c(OC)c(CC(C)N)[13cH]1.
What is the InChIKey of 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The InChIKey is MJIBJXKJBRLSQA-PTQBSOBMSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)7-11(15-3)12(9)16-4/h6-8H,5,13H2,1-4H3/i6+1.
What are the key properties of 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine has a molecular weight of 226.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine is sourced from PubChem (CID 71492453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).