2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid

C13H19N3O2 — CID 141076521

IUPAC2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid
SMILESNC(N)CN(CC=Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H19N3O2/c14-12(15)9-16(10-13(17)18)8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10,14-15H2,(H,17,18)
InChIKeyMMSXMRPHYLWQHI-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.33
Rot. Bonds7

About 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid

2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid (PubChem CID 141076521) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid
PubChem CID141076521
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid
SMILESNC(N)CN(CC=Cc1ccccc1)CC(=O)O
InChIInChI=1S/C13H19N3O2/c14-12(15)9-16(10-13(17)18)8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10,14-15H2,(H,17,18)
InChIKeyMMSXMRPHYLWQHI-UHFFFAOYSA-N
XLogP0.33
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-[(E)-3-phenylprop-2-enyl]amino]acetic acid
CID 43656590
(E)-5-phenylpent-4-enoic acid
CID 5370650
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
(2R)-2-amino-N-ethyl-3-phenyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 50984163
N-formyl-N-[(E)-3-phenylprop-2-enyl]formamide
CID 10702807
methyl 3-[ethyl(3-phenylprop-2-enyl)amino]propanoate
CID 76931444
3-phenyl-N-(2-phenylethyl)-N-(3-phenylprop-2-enyl)prop-2-en-1-amine
CID 3462468
3-[cyclopropyl-[(E)-3-phenylprop-2-enyl]amino]propanoic acid
CID 60839035
(2S)-2-amino-5-[cyclopropyl-[(E)-3-phenylprop-2-enyl]amino]-5-oxopentanoic acid
CID 134704642
methyl 2-[phenylmethoxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]acetate
CID 11645787
N-tert-butyl-2-methyl-N-(3-phenylprop-2-enyl)propan-2-amine
CID 139724022

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid (CID 141076521) is 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid is NC(N)CN(CC=Cc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid?
The InChIKey is MMSXMRPHYLWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12(15)9-16(10-13(17)18)8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10,14-15H2,(H,17,18).
What are the key properties of 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid?
2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diaminoethyl(3-phenylprop-2-enyl)amino]acetic acid is sourced from PubChem (CID 141076521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).