5-(aminomethyl)-5-methylhept-1-en-4-one

C9H17NO — CID 116610754

IUPAC5-(aminomethyl)-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)CN
InChIInChI=1S/C9H17NO/c1-4-6-8(11)9(3,5-2)7-10/h4H,1,5-7,10H2,2-3H3
InChIKeyJYUUXTCXWBZNFW-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.51
Rot. Bonds5

About 5-(aminomethyl)-5-methylhept-1-en-4-one

5-(aminomethyl)-5-methylhept-1-en-4-one (PubChem CID 116610754) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-(aminomethyl)-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-5-methylhept-1-en-4-one
PubChem CID116610754
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-(aminomethyl)-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)CN
InChIInChI=1S/C9H17NO/c1-4-6-8(11)9(3,5-2)7-10/h4H,1,5-7,10H2,2-3H3
InChIKeyJYUUXTCXWBZNFW-UHFFFAOYSA-N
XLogP1.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
5,5-dimethylhept-1-en-4-one
CID 58805574
6-amino-5,5,6-trimethylhept-1-en-4-one
CID 116573507
5-(aminomethyl)-1,1,1-trifluoro-5-methylheptan-4-one
CID 116611006
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
5-methyl-5-pyrrolidin-1-ylhept-1-en-4-one
CID 79069168
2-(aminomethyl)-N,2-dimethylbutanamide
CID 114290214
4-(aminomethyl)-4-methyl-1-propylsulfonylhexan-3-one
CID 106736910
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
2-(aminomethyl)-N-ethyl-2-methylbutanamide
CID 114290216
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-5-methylhept-1-en-4-one?
The IUPAC name of 5-(aminomethyl)-5-methylhept-1-en-4-one (CID 116610754) is 5-(aminomethyl)-5-methylhept-1-en-4-one.
What is the SMILES notation for 5-(aminomethyl)-5-methylhept-1-en-4-one?
The canonical SMILES for 5-(aminomethyl)-5-methylhept-1-en-4-one is C=CCC(=O)C(C)(CC)CN.
What is the InChIKey of 5-(aminomethyl)-5-methylhept-1-en-4-one?
The InChIKey is JYUUXTCXWBZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-8(11)9(3,5-2)7-10/h4H,1,5-7,10H2,2-3H3.
What are the key properties of 5-(aminomethyl)-5-methylhept-1-en-4-one?
5-(aminomethyl)-5-methylhept-1-en-4-one has a molecular weight of 155.24 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-5-methylhept-1-en-4-one is sourced from PubChem (CID 116610754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).