2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid

C14H23N3O2 — CID 102995966

IUPAC2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CCCN(C)C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H23N3O2/c1-4-17(9-5-8-16(2)3)11-6-7-12(14(18)19)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3,(H,18,19)
InChIKeyJUWYSXKYMUAKJT-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.75
Rot. Bonds7

About 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid

2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid (PubChem CID 102995966) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
PubChem CID102995966
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
SMILESCCN(CCCN(C)C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C14H23N3O2/c1-4-17(9-5-8-16(2)3)11-6-7-12(14(18)19)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3,(H,18,19)
InChIKeyJUWYSXKYMUAKJT-UHFFFAOYSA-N
XLogP1.75
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)propyl-ethylamino]-2-methylbenzoic acid
CID 102993991
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
1-[2-amino-4-[3-(diethylamino)propyl-ethylamino]phenyl]ethanone
CID 102991273
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-amino-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 104500429
4-N-[3-(dimethylamino)propyl]-4-N-ethyl-2-methoxybenzene-1,4-diamine
CID 102991178
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-amino-4-(N-ethyl-4-fluoroanilino)benzoic acid
CID 104500531
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
CID 104500433
1-[2-amino-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanone
CID 104528702
4-[butyl(ethyl)amino]-2-(trifluoromethyl)benzoic acid
CID 62701815

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid?
The IUPAC name of 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid (CID 102995966) is 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid is CCN(CCCN(C)C)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid?
The InChIKey is JUWYSXKYMUAKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-17(9-5-8-16(2)3)11-6-7-12(14(18)19)13(15)10-11/h6-7,10H,4-5,8-9,15H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid?
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid is sourced from PubChem (CID 102995966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).