2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid

C16H20ClNO2 — CID 63512018

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid
SMILESCC(Nc1cc(Cl)ccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H20ClNO2/c1-9(14-7-10-2-3-11(14)6-10)18-15-8-12(17)4-5-13(15)16(19)20/h4-5,8-11,14,18H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyNJKMVASPMZREFK-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.27
Rot. Bonds4

About 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid (PubChem CID 63512018) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid
PubChem CID63512018
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid
SMILESCC(Nc1cc(Cl)ccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H20ClNO2/c1-9(14-7-10-2-3-11(14)6-10)18-15-8-12(17)4-5-13(15)16(19)20/h4-5,8-11,14,18H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyNJKMVASPMZREFK-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
CID 79522510
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzoic acid
CID 63538624
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,4-dichlorophenyl)oxamide
CID 108502946
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-chloropyridin-2-amine
CID 43098628
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 4852472
N-(2-benzoyl-4-chlorophenyl)-2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]acetamide
CID 2355286
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloropyridine-2-carboxamide
CID 43087425
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-chloro-2-oxochromene-3-carboxamide
CID 98289708

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid (CID 63512018) is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid is CC(Nc1cc(Cl)ccc1C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid?
The InChIKey is NJKMVASPMZREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-9(14-7-10-2-3-11(14)6-10)18-15-8-12(17)4-5-13(15)16(19)20/h4-5,8-11,14,18H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid?
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 63512018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).