2-[(1-aminoethylamino)methyl]prop-2-enoic acid

C6H12N2O2 — CID 175034239

IUPAC2-[(1-aminoethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)N)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-4(6(9)10)3-8-5(2)7/h5,8H,1,3,7H2,2H3,(H,9,10)
InChIKeyVXBQJEGCKYOVEU-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.48
Rot. Bonds4

About 2-[(1-aminoethylamino)methyl]prop-2-enoic acid

2-[(1-aminoethylamino)methyl]prop-2-enoic acid (PubChem CID 175034239) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-[(1-aminoethylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-aminoethylamino)methyl]prop-2-enoic acid
PubChem CID175034239
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name2-[(1-aminoethylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)N)C(=O)O
InChIInChI=1S/C6H12N2O2/c1-4(6(9)10)3-8-5(2)7/h5,8H,1,3,7H2,2H3,(H,9,10)
InChIKeyVXBQJEGCKYOVEU-UHFFFAOYSA-N
XLogP-0.48
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
CID 103250756
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]prop-2-enoic acid
CID 103245766
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]prop-2-enoic acid
CID 103247604
2-[(1-ethylsulfanylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103267413
2-[(1-cyclopropylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103251168
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
CID 103260158
2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
CID 103242808
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid
CID 103253582
2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid
CID 103249992
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
CID 103233973

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoethylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-aminoethylamino)methyl]prop-2-enoic acid (CID 175034239) is 2-[(1-aminoethylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-aminoethylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-aminoethylamino)methyl]prop-2-enoic acid is C=C(CNC(C)N)C(=O)O.
What is the InChIKey of 2-[(1-aminoethylamino)methyl]prop-2-enoic acid?
The InChIKey is VXBQJEGCKYOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-4(6(9)10)3-8-5(2)7/h5,8H,1,3,7H2,2H3,(H,9,10).
What are the key properties of 2-[(1-aminoethylamino)methyl]prop-2-enoic acid?
2-[(1-aminoethylamino)methyl]prop-2-enoic acid has a molecular weight of 144.17 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoethylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 175034239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).