1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one

C12H20N2O — CID 67895773

IUPAC1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(N)C=CC(N)=CC1
InChIInChI=1S/C12H20N2O/c1-2-3-4-5-11(15)12(14)8-6-10(13)7-9-12/h6-8H,2-5,9,13-14H2,1H3
InChIKeyOKDXGCDZOPAURU-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.64
Rot. Bonds5

About 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one

1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one (PubChem CID 67895773) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one
PubChem CID67895773
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(N)C=CC(N)=CC1
InChIInChI=1S/C12H20N2O/c1-2-3-4-5-11(15)12(14)8-6-10(13)7-9-12/h6-8H,2-5,9,13-14H2,1H3
InChIKeyOKDXGCDZOPAURU-UHFFFAOYSA-N
XLogP1.64
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-aminocyclopropyl)tridecan-1-one
CID 116576674
1-(1-aminocyclobutyl)octan-1-one
CID 116598372
1-[1-(4-aminophenyl)cyclopropyl]decan-1-one
CID 116611630
(1,6-diamino-4-methyl-6-nonanoyloxycyclohexa-2,4-dien-1-yl) nonanoate
CID 150019369
propyl 4-amino-1-hydroxycyclohexa-2,4-diene-1-sulfonate
CID 19822906
4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 67649794
4-nitrosocyclohexa-1,5-diene-1,4-diamine
CID 141458876
N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
CID 150841676
1-(1-benzylcyclohexa-2,4-dien-1-yl)hexan-1-one
CID 175608884
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
N-(4-octadecanoyliminocyclohexa-2,5-dien-1-ylidene)octadecanamide
CID 13437747
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one?
The IUPAC name of 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one (CID 67895773) is 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one?
The canonical SMILES for 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one is CCCCCC(=O)C1(N)C=CC(N)=CC1.
What is the InChIKey of 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one?
The InChIKey is OKDXGCDZOPAURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-4-5-11(15)12(14)8-6-10(13)7-9-12/h6-8H,2-5,9,13-14H2,1H3.
What are the key properties of 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one?
1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diaminocyclohexa-2,4-dien-1-yl)hexan-1-one is sourced from PubChem (CID 67895773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).