2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid

C14H23NO2 — CID 79283565

IUPAC2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-5-6-15(10-13(16)17)12-7-11(2)8-14(3,4)9-12/h1,11-12H,6-10H2,2-4H3,(H,16,17)
InChIKeyNMNIBDHMASRITC-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.22
Rot. Bonds4

About 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid

2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid (PubChem CID 79283565) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
PubChem CID79283565
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-5-6-15(10-13(16)17)12-7-11(2)8-14(3,4)9-12/h1,11-12H,6-10H2,2-4H3,(H,16,17)
InChIKeyNMNIBDHMASRITC-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropylmethyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65054464
2-[(3-methylcyclohexyl)-prop-2-ynylamino]acetic acid
CID 79284759
2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65059684
3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid
CID 65058519
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-[methyl-[2-(3,3,5-trimethylcyclohexyl)acetyl]amino]acetic acid
CID 119171819
2-[(1-ethylazepan-4-yl)-prop-2-ynylamino]acetic acid
CID 79284336
2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
CID 65057695
2-[(1S,5S)-3,3,5-trimethylcyclohexyl]acetic acid
CID 40579133
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)-prop-2-ynylamino]acetic acid
CID 79283874
2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]acetic acid
CID 103565060

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid (CID 79283565) is 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid is C#CCN(CC(=O)O)C1CC(C)CC(C)(C)C1.
What is the InChIKey of 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The InChIKey is NMNIBDHMASRITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-6-15(10-13(16)17)12-7-11(2)8-14(3,4)9-12/h1,11-12H,6-10H2,2-4H3,(H,16,17).
What are the key properties of 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid has a molecular weight of 237.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid is sourced from PubChem (CID 79283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).