N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine

C13H23NO2 — CID 67926734

IUPACN-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
SMILESCOC1=C(OC)CC(C)(CNC(C)C)C=C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-9-13(3)7-6-11(15-4)12(8-13)16-5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyAUFAPVFIFVKMAN-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.45
Rot. Bonds5

About N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine

N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine (PubChem CID 67926734) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
PubChem CID67926734
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine
SMILESCOC1=C(OC)CC(C)(CNC(C)C)C=C1
InChIInChI=1S/C13H23NO2/c1-10(2)14-9-13(3)7-6-11(15-4)12(8-13)16-5/h6-7,10,14H,8-9H2,1-5H3
InChIKeyAUFAPVFIFVKMAN-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The IUPAC name of N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine (CID 67926734) is N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine is COC1=C(OC)CC(C)(CNC(C)C)C=C1.
What is the InChIKey of N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
The InChIKey is AUFAPVFIFVKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)14-9-13(3)7-6-11(15-4)12(8-13)16-5/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine?
N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine has a molecular weight of 225.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 67926734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).