5-(1-aminoethyl)-2-chlorobenzoic acid

C9H10ClNO2 — CID 55271591

IUPAC5-(1-aminoethyl)-2-chlorobenzoic acid
SMILESCC(N)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H10ClNO2/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-5H,11H2,1H3,(H,12,13)
InChIKeyVCTKQEOEPFILRU-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.06
Rot. Bonds2

About 5-(1-aminoethyl)-2-chlorobenzoic acid

5-(1-aminoethyl)-2-chlorobenzoic acid (PubChem CID 55271591) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(1-aminoethyl)-2-chlorobenzoic acid
PubChem CID55271591
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name5-(1-aminoethyl)-2-chlorobenzoic acid
SMILESCC(N)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H10ClNO2/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-5H,11H2,1H3,(H,12,13)
InChIKeyVCTKQEOEPFILRU-UHFFFAOYSA-N
XLogP2.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
CID 66512999
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
5-(1-amino-3,3,3-trifluoro-2-oxopropyl)-2-chlorobenzoic acid
CID 67116768
4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
CID 82541823
4-[(1R)-1-aminoethyl]-2-tert-butylbenzoic acid
CID 67395946
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorobenzoic acid
CID 106500798
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
3-chloro-2-hydroxy-5-[1-(4-hydroxyphenyl)ethyl]benzoic acid
CID 139842014

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-chlorobenzoic acid?
The IUPAC name of 5-(1-aminoethyl)-2-chlorobenzoic acid (CID 55271591) is 5-(1-aminoethyl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(1-aminoethyl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(1-aminoethyl)-2-chlorobenzoic acid is CC(N)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(1-aminoethyl)-2-chlorobenzoic acid?
The InChIKey is VCTKQEOEPFILRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-5H,11H2,1H3,(H,12,13).
What are the key properties of 5-(1-aminoethyl)-2-chlorobenzoic acid?
5-(1-aminoethyl)-2-chlorobenzoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-2-chlorobenzoic acid is sourced from PubChem (CID 55271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).