3-(2-aminoethoxy)benzoic acid;hydrochloride

C9H12ClNO3 — CID 17139404

IUPAC3-(2-aminoethoxy)benzoic acid;hydrochloride
SMILESCl.NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO3.ClH/c10-4-5-13-8-3-1-2-7(6-8)9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H
InChIKeyNVTCYLRHWIMKKG-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.14
Rot. Bonds4

About 3-(2-aminoethoxy)benzoic acid;hydrochloride

3-(2-aminoethoxy)benzoic acid;hydrochloride (PubChem CID 17139404) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 3-(2-aminoethoxy)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-aminoethoxy)benzoic acid;hydrochloride
PubChem CID17139404
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name3-(2-aminoethoxy)benzoic acid;hydrochloride
SMILESCl.NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO3.ClH/c10-4-5-13-8-3-1-2-7(6-8)9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H
InChIKeyNVTCYLRHWIMKKG-UHFFFAOYSA-N
XLogP1.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Methoxybenzoic Acid
CID 11461
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
3-Isopropoxybenzoic acid
CID 586709
3-(Heptyloxy)benzoic acid
CID 14368760
3-(Carboxymethoxy)benzoic acid
CID 12840089
3-Acetoxybenzoic acid
CID 238669
3-(2-Hydroxyethoxy)benzoic acid
CID 283048
3-(Benzyloxy)benzoic acid
CID 309226
3-Isobutoxybenzoic acid
CID 841792
Ethyl 3-ethoxybenzoate
CID 221905

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)benzoic acid;hydrochloride?
The IUPAC name of 3-(2-aminoethoxy)benzoic acid;hydrochloride (CID 17139404) is 3-(2-aminoethoxy)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(2-aminoethoxy)benzoic acid;hydrochloride?
The canonical SMILES for 3-(2-aminoethoxy)benzoic acid;hydrochloride is Cl.NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-aminoethoxy)benzoic acid;hydrochloride?
The InChIKey is NVTCYLRHWIMKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c10-4-5-13-8-3-1-2-7(6-8)9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H.
What are the key properties of 3-(2-aminoethoxy)benzoic acid;hydrochloride?
3-(2-aminoethoxy)benzoic acid;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)benzoic acid;hydrochloride is sourced from PubChem (CID 17139404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).