3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid

C16H23NO3 — CID 103256699

IUPAC3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
SMILESCC1(C)C(NCCOc2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H23NO3/c1-15(2)14(16(15,3)4)17-8-9-20-12-7-5-6-11(10-12)13(18)19/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyJBNNUNWIKLOLGZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.79
Rot. Bonds6

About 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid

3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid (PubChem CID 103256699) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
PubChem CID103256699
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
SMILESCC1(C)C(NCCOc2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H23NO3/c1-15(2)14(16(15,3)4)17-8-9-20-12-7-5-6-11(10-12)13(18)19/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyJBNNUNWIKLOLGZ-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid (CID 103256699) is 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid is CC1(C)C(NCCOc2cccc(C(=O)O)c2)C1(C)C.
What is the InChIKey of 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid?
The InChIKey is JBNNUNWIKLOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-15(2)14(16(15,3)4)17-8-9-20-12-7-5-6-11(10-12)13(18)19/h5-7,10,14,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid?
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103256699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).