acetic acid;1-ethylcyclohexa-2,4-dien-1-amine

C10H17NO2 — CID 53446414

IUPACacetic acid;1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC(=O)O.CCC1(N)C=CC=CC1
InChIInChI=1S/C8H13N.C2H4O2/c1-2-8(9)6-4-3-5-7-8;1-2(3)4/h3-6H,2,7,9H2,1H3;1H3,(H,3,4)
InChIKeyKDJPCFNAORAAAX-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.70
Rot. Bonds1

About acetic acid;1-ethylcyclohexa-2,4-dien-1-amine

acetic acid;1-ethylcyclohexa-2,4-dien-1-amine (PubChem CID 53446414) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is acetic acid;1-ethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Nameacetic acid;1-ethylcyclohexa-2,4-dien-1-amine
PubChem CID53446414
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameacetic acid;1-ethylcyclohexa-2,4-dien-1-amine
SMILESCC(=O)O.CCC1(N)C=CC=CC1
InChIInChI=1S/C8H13N.C2H4O2/c1-2-8(9)6-4-3-5-7-8;1-2(3)4/h3-6H,2,7,9H2,1H3;1H3,(H,3,4)
InChIKeyKDJPCFNAORAAAX-UHFFFAOYSA-N
XLogP1.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-ethylcyclohexa-2,4-dien-1-amine
CID 44624339
1-[(1-aminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-amine
CID 24848468
1-(dimethoxyphosphorylmethyl)cyclohexa-2,4-dien-1-amine
CID 86734614
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 141023556
2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
CID 175514210
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
(2S)-3-(1-aminocyclohexa-2,4-dien-1-yl)-2-(prop-2-enoylamino)propanoic acid
CID 157157210
2-(1-ethylcyclohexa-2,4-dien-1-yl)ethenol
CID 141230573
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]methanamine
CID 139999917
acetic acid;bis(cyclopenta-1,3-diene)
CID 67827071
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-ethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of acetic acid;1-ethylcyclohexa-2,4-dien-1-amine (CID 53446414) is acetic acid;1-ethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for acetic acid;1-ethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for acetic acid;1-ethylcyclohexa-2,4-dien-1-amine is CC(=O)O.CCC1(N)C=CC=CC1.
What is the InChIKey of acetic acid;1-ethylcyclohexa-2,4-dien-1-amine?
The InChIKey is KDJPCFNAORAAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C2H4O2/c1-2-8(9)6-4-3-5-7-8;1-2(3)4/h3-6H,2,7,9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-ethylcyclohexa-2,4-dien-1-amine?
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine has a molecular weight of 183.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-ethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 53446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).