2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid

C15H20N2O2 — CID 113419827

IUPAC2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
SMILESNc1cc(N(CC2CC2)CC2CC2)ccc1C(=O)O
InChIInChI=1S/C15H20N2O2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9,16H2,(H,18,19)
InChIKeyIBPIMNBCETUKDN-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.59
Rot. Bonds6

About 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid

2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid (PubChem CID 113419827) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
PubChem CID113419827
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
SMILESNc1cc(N(CC2CC2)CC2CC2)ccc1C(=O)O
InChIInChI=1S/C15H20N2O2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9,16H2,(H,18,19)
InChIKeyIBPIMNBCETUKDN-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
2-amino-5-[cyclopropyl(cyclopropylmethyl)amino]benzoic acid
CID 64520831
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 104500447
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
CID 104500754

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid (CID 113419827) is 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid is Nc1cc(N(CC2CC2)CC2CC2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid?
The InChIKey is IBPIMNBCETUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9,16H2,(H,18,19).
What are the key properties of 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid?
2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid is sourced from PubChem (CID 113419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).