3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine

C13H23NO2 — CID 143394199

IUPAC3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)CC1=CCCC=C1
InChIInChI=1S/C13H23NO2/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h6,8-9,12-13H,3-5,7,10,14H2,1-2H3
InChIKeyMGTSJPGZHNRTGD-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.38
Rot. Bonds7

About 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine

3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine (PubChem CID 143394199) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
PubChem CID143394199
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)CC1=CCCC=C1
InChIInChI=1S/C13H23NO2/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h6,8-9,12-13H,3-5,7,10,14H2,1-2H3
InChIKeyMGTSJPGZHNRTGD-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
CID 145359118
CID 145359118
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
CID 79495466
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
CID 79496455
(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine
CID 138495102
2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
CID 91165512

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine (CID 143394199) is 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)CC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine?
The InChIKey is MGTSJPGZHNRTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h6,8-9,12-13H,3-5,7,10,14H2,1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine?
3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine has a molecular weight of 225.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 143394199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).