1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one

C12H19NO — CID 170055413

IUPAC1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one
SMILESCCN(C)C1(C#CC(=O)C(C)C)CC1
InChIInChI=1S/C12H19NO/c1-5-13(4)12(8-9-12)7-6-11(14)10(2)3/h10H,5,8-9H2,1-4H3
InChIKeyQKCDQNNGICGWNC-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.70
Rot. Bonds3

About 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one

1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one (PubChem CID 170055413) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one.

Molecular Properties

Compound Name1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one
PubChem CID170055413
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one
SMILESCCN(C)C1(C#CC(=O)C(C)C)CC1
InChIInChI=1S/C12H19NO/c1-5-13(4)12(8-9-12)7-6-11(14)10(2)3/h10H,5,8-9H2,1-4H3
InChIKeyQKCDQNNGICGWNC-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one
CID 170046394
1-[1-[ethyl(methyl)amino]cyclopentyl]propan-1-one
CID 145420039
1-[ethyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 82236408
6-(dimethylamino)-6,6-difluoro-2-methylhex-4-yn-3-one
CID 158229007
(E)-1-(dimethylamino)-4-methylpent-1-en-3-one;2-methylhex-4-yn-3-one
CID 156888521
6-chloro-2-methylhept-4-yn-3-one
CID 10583066
1-[butan-2-yl(methyl)amino]cyclopentane-1-carboxylic acid
CID 82238455
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)propanamide
CID 60660134
6-chloro-7-hydroxy-2-methylhept-4-yn-3-one
CID 23271397
(3R)-4-methyl-1-trimethylsilylpent-1-yn-3-ol;4-methyl-1-trimethylsilylpent-1-yn-3-one
CID 159188451
N-cyclopentyl-N-ethyl-2-methylpropanamide
CID 60738891
1-cyano-N-(1-hydroxypropan-2-yl)-N-methylcyclohexane-1-carboxamide
CID 104551892

Frequently Asked Questions

What is the IUPAC name of 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one?
The IUPAC name of 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one (CID 170055413) is 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one.
What is the SMILES notation for 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one?
The canonical SMILES for 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one is CCN(C)C1(C#CC(=O)C(C)C)CC1.
What is the InChIKey of 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one?
The InChIKey is QKCDQNNGICGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-13(4)12(8-9-12)7-6-11(14)10(2)3/h10H,5,8-9H2,1-4H3.
What are the key properties of 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one?
1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one has a molecular weight of 193.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[ethyl(methyl)amino]cyclopropyl]-4-methylpent-1-yn-3-one is sourced from PubChem (CID 170055413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).