1,3-diaminopentyl 2-methylprop-2-enoate

C9H18N2O2 — CID 174899731

IUPAC1,3-diaminopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(N)CC(N)CC
InChIInChI=1S/C9H18N2O2/c1-4-7(10)5-8(11)13-9(12)6(2)3/h7-8H,2,4-5,10-11H2,1,3H3
InChIKeyGAKWHQBZPSSXNA-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.52
Rot. Bonds5

About 1,3-diaminopentyl 2-methylprop-2-enoate

1,3-diaminopentyl 2-methylprop-2-enoate (PubChem CID 174899731) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,3-diaminopentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-diaminopentyl 2-methylprop-2-enoate
PubChem CID174899731
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1,3-diaminopentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(N)CC(N)CC
InChIInChI=1S/C9H18N2O2/c1-4-7(10)5-8(11)13-9(12)6(2)3/h7-8H,2,4-5,10-11H2,1,3H3
InChIKeyGAKWHQBZPSSXNA-UHFFFAOYSA-N
XLogP0.52
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diaminomethyl 2-methylprop-2-enoate
CID 18522879
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
CID 141415033
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
triethyl(2-methylprop-2-enoyloxymethyl)phosphanium
CID 18683050
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopentyl 2-methylprop-2-enoate?
The IUPAC name of 1,3-diaminopentyl 2-methylprop-2-enoate (CID 174899731) is 1,3-diaminopentyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-diaminopentyl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-diaminopentyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(N)CC(N)CC.
What is the InChIKey of 1,3-diaminopentyl 2-methylprop-2-enoate?
The InChIKey is GAKWHQBZPSSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-4-7(10)5-8(11)13-9(12)6(2)3/h7-8H,2,4-5,10-11H2,1,3H3.
What are the key properties of 1,3-diaminopentyl 2-methylprop-2-enoate?
1,3-diaminopentyl 2-methylprop-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopentyl 2-methylprop-2-enoate is sourced from PubChem (CID 174899731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).