2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid

C16H19BrN2O2 — CID 114880107

IUPAC2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
SMILESN#Cc1c(Br)cccc1NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H19BrN2O2/c17-13-5-4-6-14(12(13)10-18)19-11-16(9-15(20)21)7-2-1-3-8-16/h4-6,19H,1-3,7-9,11H2,(H,20,21)
InChIKeyNQLXJJQTROWOHS-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.16
Rot. Bonds5

About 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid

2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid (PubChem CID 114880107) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
PubChem CID114880107
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
SMILESN#Cc1c(Br)cccc1NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H19BrN2O2/c17-13-5-4-6-14(12(13)10-18)19-11-16(9-15(20)21)7-2-1-3-8-16/h4-6,19H,1-3,7-9,11H2,(H,20,21)
InChIKeyNQLXJJQTROWOHS-UHFFFAOYSA-N
XLogP4.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
2-chloro-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 103966844
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 63093076
2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 115360414
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164049
2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
CID 81165267

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid (CID 114880107) is 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid is N#Cc1c(Br)cccc1NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid?
The InChIKey is NQLXJJQTROWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c17-13-5-4-6-14(12(13)10-18)19-11-16(9-15(20)21)7-2-1-3-8-16/h4-6,19H,1-3,7-9,11H2,(H,20,21).
What are the key properties of 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid?
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid has a molecular weight of 351.24 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 114880107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).