2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile

C14H15BrN4 — CID 66163813

IUPAC2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCC(C)n1cncc1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN4/c1-10(2)19-9-17-8-14(19)13(7-16)18-12-5-3-11(15)4-6-12/h3-6,8-10,13,18H,1-2H3
InChIKeyPCCDUNHWOXEXSS-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile

2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile (PubChem CID 66163813) has the molecular formula C14H15BrN4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
PubChem CID66163813
Molecular FormulaC14H15BrN4
Molecular Weight319.21 g/mol
Exact Mass318.05
IUPAC Name2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCC(C)n1cncc1C(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN4/c1-10(2)19-9-17-8-14(19)13(7-16)18-12-5-3-11(15)4-6-12/h3-6,8-10,13,18H,1-2H3
InChIKeyPCCDUNHWOXEXSS-UHFFFAOYSA-N
XLogP3.90
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile (CID 66163813) is 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile is CC(C)n1cncc1C(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The InChIKey is PCCDUNHWOXEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4/c1-10(2)19-9-17-8-14(19)13(7-16)18-12-5-3-11(15)4-6-12/h3-6,8-10,13,18H,1-2H3.
What are the key properties of 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile has a molecular weight of 319.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(3-propan-2-ylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 66163813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).