3-[(propan-2-ylamino)methylidene]heptan-4-one

C11H21NO — CID 71321611

IUPAC3-[(propan-2-ylamino)methylidene]heptan-4-one
SMILESCCCC(=O)C(=CNC(C)C)CC
InChIInChI=1S/C11H21NO/c1-5-7-11(13)10(6-2)8-12-9(3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyFQCQCQHKHVODPU-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.65
Rot. Bonds6

About 3-[(propan-2-ylamino)methylidene]heptan-4-one

3-[(propan-2-ylamino)methylidene]heptan-4-one (PubChem CID 71321611) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methylidene]heptan-4-one.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methylidene]heptan-4-one
PubChem CID71321611
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-[(propan-2-ylamino)methylidene]heptan-4-one
SMILESCCCC(=O)C(=CNC(C)C)CC
InChIInChI=1S/C11H21NO/c1-5-7-11(13)10(6-2)8-12-9(3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyFQCQCQHKHVODPU-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
CID 15721839
(7Z)-7-(methylaminomethylidene)nonane-2,6-dione
CID 166959865
(2E)-2-[(propan-2-ylamino)methylidene]butanal
CID 175120959
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
CID 171480672
molecular hydrogen;N-propan-2-ylpentanamide
CID 167520420
(Z)-5,6-dimethylnon-5-en-4-one
CID 176967590
3-methyloctane-4,5-dione
CID 18177714
ethane;N-propan-2-ylbutanamide
CID 169175258
4,8-di(propan-2-yl)undeca-4,7-dien-6-one
CID 139998521
8-methyldecane-4,5-dione
CID 141348222
3-ethyl-6-methylhept-2-en-4-one
CID 103447291

Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methylidene]heptan-4-one?
The IUPAC name of 3-[(propan-2-ylamino)methylidene]heptan-4-one (CID 71321611) is 3-[(propan-2-ylamino)methylidene]heptan-4-one.
What is the SMILES notation for 3-[(propan-2-ylamino)methylidene]heptan-4-one?
The canonical SMILES for 3-[(propan-2-ylamino)methylidene]heptan-4-one is CCCC(=O)C(=CNC(C)C)CC.
What is the InChIKey of 3-[(propan-2-ylamino)methylidene]heptan-4-one?
The InChIKey is FQCQCQHKHVODPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-7-11(13)10(6-2)8-12-9(3)4/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 3-[(propan-2-ylamino)methylidene]heptan-4-one?
3-[(propan-2-ylamino)methylidene]heptan-4-one has a molecular weight of 183.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methylidene]heptan-4-one is sourced from PubChem (CID 71321611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).