2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid

C9H21N5O2 — CID 73080078

IUPAC2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid
SMILESCN(C)CCN/C(N)=N/CCC(N)C(=O)O
InChIInChI=1S/C9H21N5O2/c1-14(2)6-5-13-9(11)12-4-3-7(10)8(15)16/h7H,3-6,10H2,1-2H3,(H,15,16)(H3,11,12,13)
InChIKeyQNSCENXOUHBWMX-UHFFFAOYSA-N
MW231.30 g/mol
LogP-1.75
Rot. Bonds7

About 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid

2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid (PubChem CID 73080078) has the molecular formula C9H21N5O2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid
PubChem CID73080078
Molecular FormulaC9H21N5O2
Molecular Weight231.30 g/mol
Exact Mass231.17
IUPAC Name2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid
SMILESCN(C)CCN/C(N)=N/CCC(N)C(=O)O
InChIInChI=1S/C9H21N5O2/c1-14(2)6-5-13-9(11)12-4-3-7(10)8(15)16/h7H,3-6,10H2,1-2H3,(H,15,16)(H3,11,12,13)
InChIKeyQNSCENXOUHBWMX-UHFFFAOYSA-N
XLogP-1.75
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid 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

(2S)-2-amino-4-[[amino(ethylamino)methylidene]amino]butanoic acid
CID 11286925
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 72815086
(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
(2S)-2-amino-4-[[N'-(2,2-dimethylpropyl)carbamimidoyl]amino]butanoic acid
CID 11390594
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2R)-2-amino-N-[2-(dimethylamino)ethyl]propanamide
CID 40614324
(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid
CID 135512453
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
(2S)-2-amino-N'-[2-(dimethylamino)ethyl]pentanediamide
CID 58987538
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
2-(dimethylamino)ethylurea
CID 16785331
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid (CID 73080078) is 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid is CN(C)CCN/C(N)=N/CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid?
The InChIKey is QNSCENXOUHBWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5O2/c1-14(2)6-5-13-9(11)12-4-3-7(10)8(15)16/h7H,3-6,10H2,1-2H3,(H,15,16)(H3,11,12,13).
What are the key properties of 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid?
2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid has a molecular weight of 231.30 g/mol, XLogP of -1.75, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]butanoic acid is sourced from PubChem (CID 73080078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).