3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine

C13H23NO2 — CID 169180500

IUPAC3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
SMILESCCOC1=C(OCC)CCC(CCCN)=C1
InChIInChI=1S/C13H23NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h10H,3-9,14H2,1-2H3
InChIKeyBIEKOUVOKFSTAR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.73
Rot. Bonds7

About 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine

3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine (PubChem CID 169180500) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
PubChem CID169180500
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
SMILESCCOC1=C(OCC)CCC(CCCN)=C1
InChIInChI=1S/C13H23NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h10H,3-9,14H2,1-2H3
InChIKeyBIEKOUVOKFSTAR-UHFFFAOYSA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-Fluoro-6-methoxycyclohexa-1,5-dien-1-yl)oxolan-2-yl]methanamine
CID 70325845
5-(6-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 69144235
1-(2-Methoxy-5-methylidene-4-sulfanyloxycyclohexa-1,3-dien-1-yl)propan-2-amine
CID 87406793
2-[(2R)-6,6-dimethyl-2-(2-propan-2-yloxyprop-2-enyl)-2,3-dihydropyran-4-yl]ethanamine
CID 89204302
3-[3-(Cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
CID 130373232
5-[5-(3-Aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol
CID 130373249
3-Amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
CID 130373273
3-[3-(Cyclohexylmethoxy)cyclohepta-1,3,5-trien-1-yl]propan-1-amine
CID 130373341
[(2R,6S)-6-[(2E)-5-methylhexa-2,4-dien-2-yl]oxan-2-yl]methanamine
CID 134408152
4-(4-Cyclopentyloxy-5-ethoxycyclohepta-1,3,5-trien-1-yl)butan-1-amine
CID 139399336
2-(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)ethanamine;molecular hydrogen
CID 141927472
4-(4-Methoxycyclohexa-1,3-dien-1-yl)butan-1-amine
CID 142229938

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The IUPAC name of 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine (CID 169180500) is 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine.
What is the SMILES notation for 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The canonical SMILES for 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine is CCOC1=C(OCC)CCC(CCCN)=C1.
What is the InChIKey of 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The InChIKey is BIEKOUVOKFSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h10H,3-9,14H2,1-2H3.
What are the key properties of 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine has a molecular weight of 225.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxycyclohexa-1,3-dien-1-yl)propan-1-amine is sourced from PubChem (CID 169180500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).