propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate

C14H18N2O4 — CID 174584657

IUPACpropyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1c(C(=O)OCCC)ccc(N)c1N
InChIInChI=1S/C14H18N2O4/c1-4-7-19-14(18)9-5-6-10(15)11(16)12(9)20-13(17)8(2)3/h5-6H,2,4,7,15-16H2,1,3H3
InChIKeyJGKGEFFMJUULBG-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.90
Rot. Bonds5

About propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate

propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 174584657) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Namepropyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
PubChem CID174584657
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namepropyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1c(C(=O)OCCC)ccc(N)c1N
InChIInChI=1S/C14H18N2O4/c1-4-7-19-14(18)9-5-6-10(15)11(16)12(9)20-13(17)8(2)3/h5-6H,2,4,7,15-16H2,1,3H3
InChIKeyJGKGEFFMJUULBG-UHFFFAOYSA-N
XLogP1.90
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate 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

methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
CID 174584414
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2-amino-4-chlorobenzoate
CID 28690133
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
(2,3,4,5,6-pentaaminophenyl) 2-methylprop-2-enoate
CID 168968326
azane;propyl 2-methylprop-2-enoate
CID 172812841
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
CID 159353007
propyl 2-amino-5-methoxybenzoate
CID 60837149
4-amino-3-methyl-2-propoxycarbonyloxybenzoic acid
CID 150789872
propyl 2-methylbenzoate
CID 23432654

Frequently Asked Questions

What is the IUPAC name of propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate (CID 174584657) is propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1c(C(=O)OCCC)ccc(N)c1N.
What is the InChIKey of propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is JGKGEFFMJUULBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-7-19-14(18)9-5-6-10(15)11(16)12(9)20-13(17)8(2)3/h5-6H,2,4,7,15-16H2,1,3H3.
What are the key properties of propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 278.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 174584657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).