2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid

C12H16ClNO3 — CID 116501087

IUPAC2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
SMILESCOCC(C)CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H16ClNO3/c1-8(7-17-2)6-14-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyRJXIPLNXGVRAAT-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.73
Rot. Bonds6

About 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid

2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid (PubChem CID 116501087) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
PubChem CID116501087
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
SMILESCOCC(C)CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H16ClNO3/c1-8(7-17-2)6-14-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyRJXIPLNXGVRAAT-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116500994
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
5-(2-acetamidopropylamino)-2-chlorobenzoic acid
CID 166433990
3-chloro-N-(3-methoxy-2-methylpropyl)-4-propan-2-yloxyaniline
CID 116501045
5-[(3-methoxy-2-methylpropyl)carbamoylamino]-2-methylbenzoic acid
CID 63652667
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
2-[4-[(3-methoxy-2-methylpropyl)amino]phenyl]acetamide
CID 116501032
2-chloro-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79195612
2-chloro-5-[(2-methoxy-5-methylphenyl)methylamino]benzoic acid
CID 43736330

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid (CID 116501087) is 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid is COCC(C)CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid?
The InChIKey is RJXIPLNXGVRAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(7-17-2)6-14-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid?
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 116501087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).