[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate

C13H18N2O — CID 142101921

IUPAC[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate
SMILESCCN(CC)C1=CC(C)=C(OC#N)C=CC1
InChIInChI=1S/C13H18N2O/c1-4-15(5-2)12-7-6-8-13(16-10-14)11(3)9-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGNMDZLBQVUQBQF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.94
Rot. Bonds4

About [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate

[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate (PubChem CID 142101921) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate.

Molecular Properties

Compound Name[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate
PubChem CID142101921
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate
SMILESCCN(CC)C1=CC(C)=C(OC#N)C=CC1
InChIInChI=1S/C13H18N2O/c1-4-15(5-2)12-7-6-8-13(16-10-14)11(3)9-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGNMDZLBQVUQBQF-UHFFFAOYSA-N
XLogP2.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(2Z)-3-methoxypenta-2,4-dien-2-yl]-N-methylhex-3-en-1-amine
CID 138465845
3-methoxy-N,N,4-trimethylcyclohepta-1,3,5-trien-1-amine
CID 141975984
(2E)-2-(2-methoxy-3-methylbut-2-enylidene)-1-methyl-3-methylidenepyrrole
CID 142144047
1-(5-Methoxy-4-methylcyclohepta-1,3,5-trien-1-yl)-4-methyl-1,4-diazepane
CID 142939340
3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
CID 143900110
6-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 156376838
5-methoxy-N,N-dipropylcyclohepta-1,4,6-trien-1-amine
CID 166648438
N-ethyl-5-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
CID 166724823
7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
CID 143185241
(3E,5E)-N-ethyl-6-methoxy-N-methylocta-3,5,7-trien-3-amine
CID 143423415

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate?
The IUPAC name of [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate (CID 142101921) is [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate.
What is the SMILES notation for [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate?
The canonical SMILES for [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate is CCN(CC)C1=CC(C)=C(OC#N)C=CC1.
What is the InChIKey of [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate?
The InChIKey is GNMDZLBQVUQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-15(5-2)12-7-6-8-13(16-10-14)11(3)9-12/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate?
[4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate has a molecular weight of 218.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-2-methylcyclohepta-1,3,6-trien-1-yl] cyanate is sourced from PubChem (CID 142101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).