3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid

C12H16N2O3 — CID 117095945

IUPAC3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
SMILESNCC1(COc2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H16N2O3/c13-6-12(4-5-12)7-17-10-8(11(15)16)2-1-3-9(10)14/h1-3H,4-7,13-14H2,(H,15,16)
InChIKeyQDMVSEZXGZEGLM-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.08
Rot. Bonds5

About 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid

3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid (PubChem CID 117095945) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
PubChem CID117095945
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid
SMILESNCC1(COc2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C12H16N2O3/c13-6-12(4-5-12)7-17-10-8(11(15)16)2-1-3-9(10)14/h1-3H,4-7,13-14H2,(H,15,16)
InChIKeyQDMVSEZXGZEGLM-UHFFFAOYSA-N
XLogP1.08
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-aminooxybenzoic acid
CID 54335840
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-methoxybenzoic acid
CID 19849158
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
3-amino-2-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 107077355
3-amino-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 107077444
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid?
The IUPAC name of 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid (CID 117095945) is 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid is NCC1(COc2c(N)cccc2C(=O)O)CC1.
What is the InChIKey of 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid?
The InChIKey is QDMVSEZXGZEGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-6-12(4-5-12)7-17-10-8(11(15)16)2-1-3-9(10)14/h1-3H,4-7,13-14H2,(H,15,16).
What are the key properties of 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid?
3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[1-(aminomethyl)cyclopropyl]methoxy]benzoic acid is sourced from PubChem (CID 117095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).