2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid

C13H26N2O2 — CID 103233770

IUPAC2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CCCN(CC)CC)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-5-15(6-2)9-7-8-12(4)14-10-11(3)13(16)17/h12,14H,3,5-10H2,1-2,4H3,(H,16,17)
InChIKeyTVTZFSXPUNLODU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.73
Rot. Bonds10

About 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid

2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid (PubChem CID 103233770) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid
PubChem CID103233770
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)CCCN(CC)CC)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-5-15(6-2)9-7-8-12(4)14-10-11(3)13(16)17/h12,14H,3,5-10H2,1-2,4H3,(H,16,17)
InChIKeyTVTZFSXPUNLODU-UHFFFAOYSA-N
XLogP1.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Propan-2-ylamino)methyl]prop-2-enoic acid
CID 23286806
2-[(Tert-butylamino)methyl]prop-2-enoic acid
CID 56979824
2-[[4-(Dimethylamino)piperidin-1-yl]methyl]prop-2-enoic acid
CID 64114409
3-(Butylamino)-2-methylidenebutanoic acid
CID 87330560
2-(Butylaminomethyl)prop-2-enoic acid
CID 87476634
2-[(Pentylamino)methyl]prop-2-enoic acid
CID 87503709
2-[(Heptylamino)methyl]prop-2-enoic acid
CID 87503931
2-[(Hexylamino)methyl]prop-2-enoic acid
CID 87504774
2-[(Octylamino)methyl]prop-2-enoic acid
CID 87504841
2-[(Pentan-3-ylamino)methyl]prop-2-enoic acid
CID 103231120
2-[[Cyclohexyl(ethyl)amino]methyl]prop-2-enoic acid
CID 64113751
2-[[Methyl-(1-methylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
CID 64113752

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid (CID 103233770) is 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid is C=C(CNC(C)CCCN(CC)CC)C(=O)O.
What is the InChIKey of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid?
The InChIKey is TVTZFSXPUNLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-15(6-2)9-7-8-12(4)14-10-11(3)13(16)17/h12,14H,3,5-10H2,1-2,4H3,(H,16,17).
What are the key properties of 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid?
2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103233770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).