3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid

C22H36ClNO2 — CID 20536446

IUPAC3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C22H36ClNO2/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-24-21-12-11-19(22(25)26)15-20(21)23/h11-12,15-18,24H,5-10,13-14H2,1-4H3,(H,25,26)
InChIKeyIASKARGPCZSDMJ-UHFFFAOYSA-N
MW381.99 g/mol
LogP7.11
Rot. Bonds13

About 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid

3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid (PubChem CID 20536446) has the molecular formula C22H36ClNO2 and a molecular weight of 381.99 g/mol. Its IUPAC name is 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
PubChem CID20536446
Molecular FormulaC22H36ClNO2
Molecular Weight381.99 g/mol
Exact Mass381.24
IUPAC Name3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
SMILESCC(C)CCCC(C)CCCC(C)CCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C22H36ClNO2/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-24-21-12-11-19(22(25)26)15-20(21)23/h11-12,15-18,24H,5-10,13-14H2,1-4H3,(H,25,26)
InChIKeyIASKARGPCZSDMJ-UHFFFAOYSA-N
XLogP7.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.99
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid (CID 20536446) is 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid is CC(C)CCCC(C)CCCC(C)CCNc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid?
The InChIKey is IASKARGPCZSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClNO2/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-24-21-12-11-19(22(25)26)15-20(21)23/h11-12,15-18,24H,5-10,13-14H2,1-4H3,(H,25,26).
What are the key properties of 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid?
3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid has a molecular weight of 381.99 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid is sourced from PubChem (CID 20536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).