4-(aminomethyl)-2,6-dimethylhept-1-en-3-one

C10H19NO — CID 116597908

IUPAC4-(aminomethyl)-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CN)CC(C)C
InChIInChI=1S/C10H19NO/c1-7(2)5-9(6-11)10(12)8(3)4/h7,9H,3,5-6,11H2,1-2,4H3
InChIKeyVMTLTXIOODFDJJ-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.75
Rot. Bonds5

About 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one

4-(aminomethyl)-2,6-dimethylhept-1-en-3-one (PubChem CID 116597908) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2,6-dimethylhept-1-en-3-one
PubChem CID116597908
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name4-(aminomethyl)-2,6-dimethylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CN)CC(C)C
InChIInChI=1S/C10H19NO/c1-7(2)5-9(6-11)10(12)8(3)4/h7,9H,3,5-6,11H2,1-2,4H3
InChIKeyVMTLTXIOODFDJJ-UHFFFAOYSA-N
XLogP1.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.75
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

6-Amino-2,4,6-trimethylhept-1-en-3-one
CID 22165045
5-Amino-4,5-diethyl-2-methylhept-1-en-3-one
CID 54552464
1-[(2S)-2-(2-aminoethyl)cyclopropyl]-2-methylprop-2-en-1-one
CID 68165833
1-[(2R)-2-(2-aminoethyl)cyclopropyl]-2-methylprop-2-en-1-one
CID 68358370
(4S)-4-amino-2,6-dimethylhept-1-en-3-one
CID 78358443
(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
CID 87812199
(3S)-3-amino-2-methyl-5-methylidenenonan-4-one
CID 87812200
3-Amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
CID 87812202
3-Amino-2-methyl-5-methylidenenonan-4-one
CID 87812203
4-Amino-2,6-dimethylhept-1-en-3-one
CID 88247765
1-Amino-4-methylidenenonan-3-one
CID 88766850
(4R)-4-amino-2,10-dimethyl-6-methylideneundecan-5-one
CID 88972149

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one?
The IUPAC name of 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one (CID 116597908) is 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one.
What is the SMILES notation for 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one?
The canonical SMILES for 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one is C=C(C)C(=O)C(CN)CC(C)C.
What is the InChIKey of 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one?
The InChIKey is VMTLTXIOODFDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-7(2)5-9(6-11)10(12)8(3)4/h7,9H,3,5-6,11H2,1-2,4H3.
What are the key properties of 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one?
4-(aminomethyl)-2,6-dimethylhept-1-en-3-one has a molecular weight of 169.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,6-dimethylhept-1-en-3-one is sourced from PubChem (CID 116597908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).