hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate

C13H28N2O2 — CID 176847486

IUPAChexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
SMILESCCCC(CC)OC(=O)CNCCCN(C)C
InChIInChI=1S/C13H28N2O2/c1-5-8-12(6-2)17-13(16)11-14-9-7-10-15(3)4/h12,14H,5-11H2,1-4H3
InChIKeyNOYJMRTWNKXCAS-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.65
Rot. Bonds10

About hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate

hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate (PubChem CID 176847486) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate.

Molecular Properties

Compound Namehexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
PubChem CID176847486
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namehexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
SMILESCCCC(CC)OC(=O)CNCCCN(C)C
InChIInChI=1S/C13H28N2O2/c1-5-8-12(6-2)17-13(16)11-14-9-7-10-15(3)4/h12,14H,5-11H2,1-4H3
InChIKeyNOYJMRTWNKXCAS-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

pentan-3-yl 2-(butylamino)acetate
CID 20703149
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
1-(dimethylamino)pentan-3-yl butanoate
CID 177025581
propan-2-yl 4-[3-(dimethylamino)propylamino]butanoate
CID 176847229
propan-2-yl 2-[3-[methyl(propan-2-yl)amino]propylamino]acetate
CID 106036436
1-O-[2-[3-(dimethylamino)propylamino]-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
CID 170657145
1-O-[2-[3-(dimethylamino)propylamino]-3-(8-oxo-8-undecan-3-yloxyoctanoyl)oxypropyl] 8-O-undecan-3-yl octanedioate
CID 170657201
hexan-3-yl 3-iodopropanoate
CID 121429212
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate?
The IUPAC name of hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate (CID 176847486) is hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate.
What is the SMILES notation for hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate?
The canonical SMILES for hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate is CCCC(CC)OC(=O)CNCCCN(C)C.
What is the InChIKey of hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate?
The InChIKey is NOYJMRTWNKXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-5-8-12(6-2)17-13(16)11-14-9-7-10-15(3)4/h12,14H,5-11H2,1-4H3.
What are the key properties of hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate?
hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate has a molecular weight of 244.38 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate is sourced from PubChem (CID 176847486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).