2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile

C15H12Br2N2O2 — CID 107741174

IUPAC2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H12Br2N2O2/c1-21-13-4-2-3-10(7-18)14(13)19-8-9-5-11(16)15(20)12(17)6-9/h2-6,19-20H,8H2,1H3
InChIKeyYHOCASLEFVCWSQ-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.41
Rot. Bonds4

About 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile

2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107741174) has the molecular formula C15H12Br2N2O2 and a molecular weight of 412.08 g/mol. Its IUPAC name is 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107741174
Molecular FormulaC15H12Br2N2O2
Molecular Weight412.08 g/mol
Exact Mass409.93
IUPAC Name2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H12Br2N2O2/c1-21-13-4-2-3-10(7-18)14(13)19-8-9-5-11(16)15(20)12(17)6-9/h2-6,19-20H,8H2,1H3
InChIKeyYHOCASLEFVCWSQ-UHFFFAOYSA-N
XLogP4.41
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466784
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-methoxybenzonitrile
CID 107467076
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile (CID 107741174) is 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is YHOCASLEFVCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2/c1-21-13-4-2-3-10(7-18)14(13)19-8-9-5-11(16)15(20)12(17)6-9/h2-6,19-20H,8H2,1H3.
What are the key properties of 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 412.08 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107741174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).