4-aminobenzoic acid;2-chloro-N,N-diethylethanamine

C13H21ClN2O2 — CID 174922963

IUPAC4-aminobenzoic acid;2-chloro-N,N-diethylethanamine
SMILESCCN(CC)CCCl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C6H14ClN/c8-6-3-1-5(2-4-6)7(9)10;1-3-8(4-2)6-5-7/h1-4H,8H2,(H,9,10);3-6H2,1-2H3
InChIKeySZXMOAJKGBHDBX-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.53
Rot. Bonds5

About 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine

4-aminobenzoic acid;2-chloro-N,N-diethylethanamine (PubChem CID 174922963) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine.

Molecular Properties

Compound Name4-aminobenzoic acid;2-chloro-N,N-diethylethanamine
PubChem CID174922963
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name4-aminobenzoic acid;2-chloro-N,N-diethylethanamine
SMILESCCN(CC)CCCl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C7H7NO2.C6H14ClN/c8-6-3-1-5(2-4-6)7(9)10;1-3-8(4-2)6-5-7/h1-4H,8H2,(H,9,10);3-6H2,1-2H3
InChIKeySZXMOAJKGBHDBX-UHFFFAOYSA-N
XLogP2.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
N,N-diethylethanamine;4-iodobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine?
The IUPAC name of 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine (CID 174922963) is 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine.
What is the SMILES notation for 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine?
The canonical SMILES for 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine is CCN(CC)CCCl.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine?
The InChIKey is SZXMOAJKGBHDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H14ClN/c8-6-3-1-5(2-4-6)7(9)10;1-3-8(4-2)6-5-7/h1-4H,8H2,(H,9,10);3-6H2,1-2H3.
What are the key properties of 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine?
4-aminobenzoic acid;2-chloro-N,N-diethylethanamine has a molecular weight of 272.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2-chloro-N,N-diethylethanamine is sourced from PubChem (CID 174922963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).