[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone

C11H15NO2 — CID 88785282

IUPAC[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone
SMILESCOC1=CC(=C=O)C(CCCN)C=C1
InChIInChI=1S/C11H15NO2/c1-14-11-5-4-9(3-2-6-12)10(7-11)8-13/h4-5,7,9H,2-3,6,12H2,1H3
InChIKeyJXPKXTNRKGQAKF-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.20
Rot. Bonds4

About [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone

[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 88785282) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID88785282
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone
SMILESCOC1=CC(=C=O)C(CCCN)C=C1
InChIInChI=1S/C11H15NO2/c1-14-11-5-4-9(3-2-6-12)10(7-11)8-13/h4-5,7,9H,2-3,6,12H2,1H3
InChIKeyJXPKXTNRKGQAKF-UHFFFAOYSA-N
XLogP1.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

[4-Methoxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
CID 144367367
2-[3-Methoxy-5-methyl-4-(2-methylprop-1-enyl)cyclohexa-1,3-dien-1-yl]ethanamine
CID 91537329
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine
CID 118245185
[(3Z,5E)-5-methoxy-6-methyl-2-methylidenecyclodeca-3,5-dien-1-yl]methanamine
CID 118612611
2-(7-methoxy-8a-methyl-4aH-naphthalen-1-yl)ethanamine
CID 121247847
1-(4-Methoxycyclohexa-2,4-dien-1-yl)ethanamine
CID 123220389
2-(4,5-Dimethoxy-2-methylcyclohexa-2,4-dien-1-yl)ethanamine
CID 135214249
(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine
CID 142251045
6-[(3E,5Z)-5,6-dimethoxyhepta-1,3,5-trien-3-yl]cyclohex-3-en-1-amine
CID 142808388
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117
[(2Z)-2-[(E)-1,3-dimethoxybut-2-enylidene]cyclohexyl]methanamine
CID 155314029
2-(3-Methoxy-4,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanamine
CID 172308759

Frequently Asked Questions

What is the IUPAC name of [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone (CID 88785282) is [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone is COC1=CC(=C=O)C(CCCN)C=C1.
What is the InChIKey of [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is JXPKXTNRKGQAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11-5-4-9(3-2-6-12)10(7-11)8-13/h4-5,7,9H,2-3,6,12H2,1H3.
What are the key properties of [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone?
[6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 193.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-aminopropyl)-3-methoxycyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 88785282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).