2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

C12H17NO — CID 102239334

IUPAC2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(C(C)C)ccc1=O
InChIInChI=1S/C12H17NO/c1-4-13-11-7-5-10(9(2)3)6-8-12(11)14/h5-9H,4H2,1-3H3,(H,13,14)
InChIKeyZKKLKOPFQDMCRL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.60
Rot. Bonds3

About 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 102239334) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID102239334
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(C(C)C)ccc1=O
InChIInChI=1S/C12H17NO/c1-4-13-11-7-5-10(9(2)3)6-8-12(11)14/h5-9H,4H2,1-3H3,(H,13,14)
InChIKeyZKKLKOPFQDMCRL-UHFFFAOYSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 102239123
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CID 4647135
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CID 135561208
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CID 145265595
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
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N-butyl-N,2,2-trimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108966504
6-(ethylamino)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
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CID 64716808

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 102239334) is 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCNc1ccc(C(C)C)ccc1=O.
What is the InChIKey of 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZKKLKOPFQDMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-13-11-7-5-10(9(2)3)6-8-12(11)14/h5-9H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102239334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).