4-(2-aminoethyl)benzoic acid;hydron;chloride

C9H12ClNO2 — CID 56844303

IUPAC4-(2-aminoethyl)benzoic acid;hydron;chloride
SMILESNCCc1ccc(C(=O)O)cc1.[Cl-].[H+]
InChIInChI=1S/C9H11NO2.ClH/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyGRQLJCQMQXXDTR-UHFFFAOYSA-N
MW201.65 g/mol
LogP-2.00
Rot. Bonds3

About 4-(2-aminoethyl)benzoic acid;hydron;chloride

4-(2-aminoethyl)benzoic acid;hydron;chloride (PubChem CID 56844303) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzoic acid;hydron;chloride.

Molecular Properties

Compound Name4-(2-aminoethyl)benzoic acid;hydron;chloride
PubChem CID56844303
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name4-(2-aminoethyl)benzoic acid;hydron;chloride
SMILESNCCc1ccc(C(=O)O)cc1.[Cl-].[H+]
InChIInChI=1S/C9H11NO2.ClH/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
InChIKeyGRQLJCQMQXXDTR-UHFFFAOYSA-N
XLogP-2.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
4-Isopropylbenzoic Acid
CID 10820
4-Ethylbenzoic Acid
CID 12086
alpha-Methyl-4-carboxyphenylglycine
CID 1222
(S)-alpha-methyl-4-carboxyphenylglycine
CID 446355
4-Isobutylbenzoic acid
CID 38111
p-Octylbenzoic acid
CID 19147
4-Pentylbenzoic acid
CID 33479
Benzoic acid, 4-heptyl-
CID 170036
4-Hexylbenzoic acid
CID 30725
4-Butylbenzoic acid
CID 88631
4-Acetylbenzoic Acid
CID 11470

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzoic acid;hydron;chloride?
The IUPAC name of 4-(2-aminoethyl)benzoic acid;hydron;chloride (CID 56844303) is 4-(2-aminoethyl)benzoic acid;hydron;chloride.
What is the SMILES notation for 4-(2-aminoethyl)benzoic acid;hydron;chloride?
The canonical SMILES for 4-(2-aminoethyl)benzoic acid;hydron;chloride is NCCc1ccc(C(=O)O)cc1.[Cl-].[H+].
What is the InChIKey of 4-(2-aminoethyl)benzoic acid;hydron;chloride?
The InChIKey is GRQLJCQMQXXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c10-6-5-7-1-3-8(4-2-7)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H.
What are the key properties of 4-(2-aminoethyl)benzoic acid;hydron;chloride?
4-(2-aminoethyl)benzoic acid;hydron;chloride has a molecular weight of 201.65 g/mol, XLogP of -2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzoic acid;hydron;chloride is sourced from PubChem (CID 56844303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).