2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid

C9H12N2O2 — CID 79283378

IUPAC2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CCCC#N)CC(=O)O
InChIInChI=1S/C9H12N2O2/c1-2-6-11(8-9(12)13)7-4-3-5-10/h1H,3-4,6-8H2,(H,12,13)
InChIKeyLALKZKQMHJCNOU-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.31
Rot. Bonds6

About 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid

2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79283378) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
PubChem CID79283378
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CCCC#N)CC(=O)O
InChIInChI=1S/C9H12N2O2/c1-2-6-11(8-9(12)13)7-4-3-5-10/h1H,3-4,6-8H2,(H,12,13)
InChIKeyLALKZKQMHJCNOU-UHFFFAOYSA-N
XLogP0.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[octyl(prop-2-ynyl)amino]acetic acid
CID 79283704
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
2-[pent-4-enyl(prop-2-ynyl)amino]acetic acid
CID 79274046
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[(4-morpholin-4-yl-4-oxobutyl)-prop-2-ynylamino]acetic acid
CID 79273740
2-[(1-hydroxycyclopentyl)methyl-prop-2-ynylamino]acetic acid
CID 79284874
2-[prop-2-ynyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 79275243
2-[(2-hydroxy-2-methylpropyl)-prop-2-ynylamino]acetic acid
CID 79274217
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
2-[but-3-ynyl(2-methylpropyl)amino]acetic acid
CID 63065219
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid (CID 79283378) is 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid is C#CCN(CCCC#N)CC(=O)O.
What is the InChIKey of 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is LALKZKQMHJCNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-6-11(8-9(12)13)7-4-3-5-10/h1H,3-4,6-8H2,(H,12,13).
What are the key properties of 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid?
2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 180.21 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79283378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).