1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine

C13H21NO3 — CID 143904330

IUPAC1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine
SMILESCCC(N)C1=CCC(OC)=C(OC)C(OC)=C1
InChIInChI=1S/C13H21NO3/c1-5-10(14)9-6-7-11(15-2)13(17-4)12(8-9)16-3/h6,8,10H,5,7,14H2,1-4H3
InChIKeyZUYXIPATDFXEHF-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.09
Rot. Bonds5

About 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine

1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine (PubChem CID 143904330) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine
PubChem CID143904330
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine
SMILESCCC(N)C1=CCC(OC)=C(OC)C(OC)=C1
InChIInChI=1S/C13H21NO3/c1-5-10(14)9-6-7-11(15-2)13(17-4)12(8-9)16-3/h6,8,10H,5,7,14H2,1-4H3
InChIKeyZUYXIPATDFXEHF-UHFFFAOYSA-N
XLogP2.09
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-2-methylcyclohexa-2,4-dien-1-amine
CID 70224953
(3E)-4,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine
CID 142173882
2-(5-Ethoxy-4-methoxycyclohepta-1,3,5-trien-1-yl)ethanamine
CID 143109946
2-(6-Ethoxy-5-methoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143110196
2-(4,5-Dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine;ethane
CID 143218985
2-(4,5-Dimethoxycyclohepta-1,4,6-trien-1-yl)ethanamine
CID 143218986
(4,5-Dimethoxycyclohepta-1,3,5-trien-1-yl)methanamine
CID 143458434
(4E,6Z)-4-ethenyl-5-methoxyocta-4,6-dien-2-amine
CID 165123596
(2R,4E,6E)-5,7-dimethoxy-6-methyl-3-methylidenehepta-4,6-dien-2-amine
CID 168079502
(7S)-1,2,3,10-tetramethoxy-11-methyl-6,7-dihydrobenzo[a]heptalen-7-amine
CID 176098665
1-(4-Methoxy-3-methyl-2-prop-2-enoxycyclohepta-1,3,5-trien-1-yl)ethanamine
CID 153164155

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine?
The IUPAC name of 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine (CID 143904330) is 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine.
What is the SMILES notation for 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine?
The canonical SMILES for 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine is CCC(N)C1=CCC(OC)=C(OC)C(OC)=C1.
What is the InChIKey of 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine?
The InChIKey is ZUYXIPATDFXEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-10(14)9-6-7-11(15-2)13(17-4)12(8-9)16-3/h6,8,10H,5,7,14H2,1-4H3.
What are the key properties of 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine?
1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine has a molecular weight of 239.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6-trimethoxycyclohepta-1,4,6-trien-1-yl)propan-1-amine is sourced from PubChem (CID 143904330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).