1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine

C12H19NO3 — CID 71492617

IUPAC1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
SMILESCOc1cc(CC(C)N)[13cH]c(OC)c1OC
InChIInChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/i6+1
InChIKeyWGTASENVNYJZBK-PTQBSOBMSA-N
MW226.28 g/mol
LogP1.60
Rot. Bonds5

About 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine

1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine (PubChem CID 71492617) has the molecular formula C12H19NO3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
PubChem CID71492617
Molecular FormulaC12H19NO3
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Name1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
SMILESCOc1cc(CC(C)N)[13cH]c(OC)c1OC
InChIInChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/i6+1
InChIKeyWGTASENVNYJZBK-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

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Related Compounds

1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine
CID 168931516
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
1-(3,5-dimethoxy-4-methylphenyl)propan-2-amine;hydrochloride
CID 168891432
1-[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]propan-2-amine
CID 62103493
1-[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]propan-2-amine
CID 60907775
1-(3,4,5-trimethoxyphenyl)pentan-2-amine
CID 3051170
2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-[4-(cyclopentylmethoxy)-3,5-dimethoxyphenyl]propan-2-amine
CID 61343582
2-[4-(2-aminopropyl)-2,6-dimethoxyphenoxy]butanoic acid
CID 64660777
2-[4-(2-aminopropyl)-2,6-dimethoxyphenoxy]butanamide
CID 62901223
1-amino-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 112508543

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The IUPAC name of 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine (CID 71492617) is 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The canonical SMILES for 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine is COc1cc(CC(C)N)[13cH]c(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
The InChIKey is WGTASENVNYJZBK-PTQBSOBMSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/i6+1.
What are the key properties of 1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine?
1-(3,4,5-trimethoxy(213C)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-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine is sourced from PubChem (CID 71492617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).