2-(propylamino)-2-propyliminoacetic acid

C8H16N2O2 — CID 87187042

IUPAC2-(propylamino)-2-propyliminoacetic acid
SMILESCCC/N=C(/NCCC)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-3-5-9-7(8(11)12)10-6-4-2/h3-6H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQUXYBLHOFCJIJH-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.88
Rot. Bonds4

About 2-(propylamino)-2-propyliminoacetic acid

2-(propylamino)-2-propyliminoacetic acid (PubChem CID 87187042) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(propylamino)-2-propyliminoacetic acid.

Molecular Properties

Compound Name2-(propylamino)-2-propyliminoacetic acid
PubChem CID87187042
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-(propylamino)-2-propyliminoacetic acid
SMILESCCC/N=C(/NCCC)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-3-5-9-7(8(11)12)10-6-4-2/h3-6H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQUXYBLHOFCJIJH-UHFFFAOYSA-N
XLogP0.88
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dipropylethanimidamide
CID 12021308
2-propyliminopropanoic acid
CID 91004291
ethane;propylcarbamic acid
CID 155733503
2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid
CID 54125576
N-butyl-N'-propylbutanimidamide;carbonic acid
CID 175099903
2-[[amino(propylamino)methylidene]amino]acetic acid
CID 87703719
5-[(N'-propylcarbamimidoyl)amino]pentanoic acid
CID 163528176
1-methyl-3-propyl-1-sulfanylurea
CID 56993771
2-(propylhydrazinylidene)propanoic acid
CID 73183649
(E)-3-hydroxy-2-methyl-N-propylbut-2-enamide
CID 87242208
N-propyl-2-(propylcarbamoylamino)acetamide
CID 115571904
3-amino-3-propyliminopropanamide
CID 126994511

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-2-propyliminoacetic acid?
The IUPAC name of 2-(propylamino)-2-propyliminoacetic acid (CID 87187042) is 2-(propylamino)-2-propyliminoacetic acid.
What is the SMILES notation for 2-(propylamino)-2-propyliminoacetic acid?
The canonical SMILES for 2-(propylamino)-2-propyliminoacetic acid is CCC/N=C(/NCCC)C(=O)O.
What is the InChIKey of 2-(propylamino)-2-propyliminoacetic acid?
The InChIKey is QUXYBLHOFCJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-5-9-7(8(11)12)10-6-4-2/h3-6H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-(propylamino)-2-propyliminoacetic acid?
2-(propylamino)-2-propyliminoacetic acid has a molecular weight of 172.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-2-propyliminoacetic acid is sourced from PubChem (CID 87187042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).