4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one

C15H28N2O — CID 114409352

IUPAC4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C15H28N2O/c1-3-4-14(7-10-16)5-6-15(18)17-11-8-13(2)9-12-17/h8,14H,3-7,9-12,16H2,1-2H3
InChIKeyCBNSQADVQTTYHQ-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.71
Rot. Bonds7

About 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one

4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one (PubChem CID 114409352) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one
PubChem CID114409352
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C15H28N2O/c1-3-4-14(7-10-16)5-6-15(18)17-11-8-13(2)9-12-17/h8,14H,3-7,9-12,16H2,1-2H3
InChIKeyCBNSQADVQTTYHQ-UHFFFAOYSA-N
XLogP2.71
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one (CID 114409352) is 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one is CCCC(CCN)CCC(=O)N1CC=C(C)CC1.
What is the InChIKey of 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one?
The InChIKey is CBNSQADVQTTYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-4-14(7-10-16)5-6-15(18)17-11-8-13(2)9-12-17/h8,14H,3-7,9-12,16H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one?
4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)heptan-1-one is sourced from PubChem (CID 114409352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).