4-(2-aminoethyl)benzoic acid;aniline

C15H18N2O2 — CID 159090875

IUPAC4-(2-aminoethyl)benzoic acid;aniline
SMILESNCCc1ccc(C(=O)O)cc1.Nc1ccccc1
InChIInChI=1S/C9H11NO2.C6H7N/c10-6-5-7-1-3-8(4-2-7)9(11)12;7-6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H,7H2
InChIKeyKCATXBJZWWAKRK-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.15
Rot. Bonds3

About 4-(2-aminoethyl)benzoic acid;aniline

4-(2-aminoethyl)benzoic acid;aniline (PubChem CID 159090875) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzoic acid;aniline.

Molecular Properties

Compound Name4-(2-aminoethyl)benzoic acid;aniline
PubChem CID159090875
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-(2-aminoethyl)benzoic acid;aniline
SMILESNCCc1ccc(C(=O)O)cc1.Nc1ccccc1
InChIInChI=1S/C9H11NO2.C6H7N/c10-6-5-7-1-3-8(4-2-7)9(11)12;7-6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H,7H2
InChIKeyKCATXBJZWWAKRK-UHFFFAOYSA-N
XLogP2.15
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
CID 174935970
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
CID 160698628
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
4-aminobenzoic acid;hydrofluoride
CID 159690577
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430
bis(4-aminobenzoic acid);ethene
CID 158776608
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
4-(2-aminoethyl)benzamide;hydrochloride
CID 23071598
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzoic acid;aniline?
The IUPAC name of 4-(2-aminoethyl)benzoic acid;aniline (CID 159090875) is 4-(2-aminoethyl)benzoic acid;aniline.
What is the SMILES notation for 4-(2-aminoethyl)benzoic acid;aniline?
The canonical SMILES for 4-(2-aminoethyl)benzoic acid;aniline is NCCc1ccc(C(=O)O)cc1.Nc1ccccc1.
What is the InChIKey of 4-(2-aminoethyl)benzoic acid;aniline?
The InChIKey is KCATXBJZWWAKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H7N/c10-6-5-7-1-3-8(4-2-7)9(11)12;7-6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H,7H2.
What are the key properties of 4-(2-aminoethyl)benzoic acid;aniline?
4-(2-aminoethyl)benzoic acid;aniline has a molecular weight of 258.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzoic acid;aniline is sourced from PubChem (CID 159090875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).