3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile

C13H15BrN2O — CID 167906139

IUPAC3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile
SMILESCc1ccc(NCC2(O)CC(C#N)C2)cc1Br
InChIInChI=1S/C13H15BrN2O/c1-9-2-3-11(4-12(9)14)16-8-13(17)5-10(6-13)7-15/h2-4,10,16-17H,5-6,8H2,1H3
InChIKeyUIAKJFPJEXWGIV-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.83
Rot. Bonds3

About 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile

3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile (PubChem CID 167906139) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile
PubChem CID167906139
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile
SMILESCc1ccc(NCC2(O)CC(C#N)C2)cc1Br
InChIInChI=1S/C13H15BrN2O/c1-9-2-3-11(4-12(9)14)16-8-13(17)5-10(6-13)7-15/h2-4,10,16-17H,5-6,8H2,1H3
InChIKeyUIAKJFPJEXWGIV-UHFFFAOYSA-N
XLogP2.83
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-[(3-methyl-4-propan-2-yloxyanilino)methyl]cyclobutane-1-carbonitrile
CID 167990708
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 107280349
2-(3-bromo-4-methylanilino)-N-(2-cyanoethyl)acetamide
CID 63334311
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
N-(3-bromo-4-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80501438
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methylbenzonitrile
CID 81279642
2-(3-bromo-4-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 55137262
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile?
The IUPAC name of 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile (CID 167906139) is 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile is Cc1ccc(NCC2(O)CC(C#N)C2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile?
The InChIKey is UIAKJFPJEXWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-9-2-3-11(4-12(9)14)16-8-13(17)5-10(6-13)7-15/h2-4,10,16-17H,5-6,8H2,1H3.
What are the key properties of 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile?
3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylanilino)methyl]-3-hydroxycyclobutane-1-carbonitrile is sourced from PubChem (CID 167906139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).