2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid

C16H15Cl3N2O2 — CID 174997931

IUPAC2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid
SMILESCC(Cc1c(Cl)ccc(C(=O)O)c1Cl)NCc1cccnc1Cl
InChIInChI=1S/C16H15Cl3N2O2/c1-9(21-8-10-3-2-6-20-15(10)19)7-12-13(17)5-4-11(14(12)18)16(22)23/h2-6,9,21H,7-8H2,1H3,(H,22,23)
InChIKeyHMJMDTJUASXSGU-UHFFFAOYSA-N
MW373.67 g/mol
LogP4.46
Rot. Bonds6

About 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid

2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid (PubChem CID 174997931) has the molecular formula C16H15Cl3N2O2 and a molecular weight of 373.67 g/mol. Its IUPAC name is 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid
PubChem CID174997931
Molecular FormulaC16H15Cl3N2O2
Molecular Weight373.67 g/mol
Exact Mass372.02
IUPAC Name2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid
SMILESCC(Cc1c(Cl)ccc(C(=O)O)c1Cl)NCc1cccnc1Cl
InChIInChI=1S/C16H15Cl3N2O2/c1-9(21-8-10-3-2-6-20-15(10)19)7-12-13(17)5-4-11(14(12)18)16(22)23/h2-6,9,21H,7-8H2,1H3,(H,22,23)
InChIKeyHMJMDTJUASXSGU-UHFFFAOYSA-N
XLogP4.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
CID 174989966
N-[(2-chloro-3-pyridinyl)methyl]propan-2-amine;hydrochloride
CID 115614136
N-[(2-chloro-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 115614185
2,3-dichloro-4-[3-(2-chloro-3-pyridinyl)propyl]benzoic acid
CID 174991855
3-(2-chloro-3-pyridinyl)-2-methylpropanoic acid
CID 139894647
N-[(2-chloro-3-pyridinyl)methyl]-4-methylhexan-2-amine
CID 115656031
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
CID 115644875
3-chloro-2-[(3-ethyl-2-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 107062918
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid (CID 174997931) is 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid is CC(Cc1c(Cl)ccc(C(=O)O)c1Cl)NCc1cccnc1Cl.
What is the InChIKey of 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid?
The InChIKey is HMJMDTJUASXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N2O2/c1-9(21-8-10-3-2-6-20-15(10)19)7-12-13(17)5-4-11(14(12)18)16(22)23/h2-6,9,21H,7-8H2,1H3,(H,22,23).
What are the key properties of 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid?
2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid has a molecular weight of 373.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[2-[(2-chloro-3-pyridinyl)methylamino]propyl]benzoic acid is sourced from PubChem (CID 174997931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).