4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid

C16H24ClNO2 — CID 102669943

IUPAC4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)cc1Cl)C(C)CC
InChIInChI=1S/C16H24ClNO2/c1-4-6-9-18(12(3)5-2)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyZPYFYKBRQSBZTR-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.44
Rot. Bonds8

About 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid

4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid (PubChem CID 102669943) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
PubChem CID102669943
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCCCN(Cc1ccc(C(=O)O)cc1Cl)C(C)CC
InChIInChI=1S/C16H24ClNO2/c1-4-6-9-18(12(3)5-2)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyZPYFYKBRQSBZTR-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
CID 174322420
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-[[butan-2-yl(butyl)amino]methyl]-2-chlorophenol
CID 82986375
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid (CID 102669943) is 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid is CCCCN(Cc1ccc(C(=O)O)cc1Cl)C(C)CC.
What is the InChIKey of 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid?
The InChIKey is ZPYFYKBRQSBZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-4-6-9-18(12(3)5-2)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid?
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid has a molecular weight of 297.83 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102669943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).