4-chloro-2-[methyl(pentyl)amino]benzoic acid

C13H18ClNO2 — CID 63513449

IUPAC4-chloro-2-[methyl(pentyl)amino]benzoic acid
SMILESCCCCCN(C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-8-15(2)12-9-10(14)6-7-11(12)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyIYKPOBBTLWSXBT-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.66
Rot. Bonds6

About 4-chloro-2-[methyl(pentyl)amino]benzoic acid

4-chloro-2-[methyl(pentyl)amino]benzoic acid (PubChem CID 63513449) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-chloro-2-[methyl(pentyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl(pentyl)amino]benzoic acid
PubChem CID63513449
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-chloro-2-[methyl(pentyl)amino]benzoic acid
SMILESCCCCCN(C)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-8-15(2)12-9-10(14)6-7-11(12)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyIYKPOBBTLWSXBT-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(methyl)amino]-4-methylbenzoic acid
CID 62701140
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
2-[methyl(octyl)amino]benzoic acid
CID 21437831
4-chloro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63209038
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 63083019
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
6-chloro-2-[methyl(pentyl)amino]pyridine-3-carboxylic acid
CID 63380325
5-chloro-2-[methyl(pentyl)amino]benzaldehyde
CID 114843937
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(pentyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[methyl(pentyl)amino]benzoic acid (CID 63513449) is 4-chloro-2-[methyl(pentyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[methyl(pentyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[methyl(pentyl)amino]benzoic acid is CCCCCN(C)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[methyl(pentyl)amino]benzoic acid?
The InChIKey is IYKPOBBTLWSXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-5-8-15(2)12-9-10(14)6-7-11(12)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-[methyl(pentyl)amino]benzoic acid?
4-chloro-2-[methyl(pentyl)amino]benzoic acid has a molecular weight of 255.75 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(pentyl)amino]benzoic acid is sourced from PubChem (CID 63513449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).