4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile

C15H12Cl2N2O — CID 104848307

IUPAC4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O/c1-20-14-7-10(8-18)5-6-13(14)19-9-11-3-2-4-12(16)15(11)17/h2-7,19H,9H2,1H3
InChIKeyNIQWOBTVBFKEIH-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.49
Rot. Bonds4

About 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile

4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 104848307) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID104848307
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cccc(Cl)c1Cl
InChIInChI=1S/C15H12Cl2N2O/c1-20-14-7-10(8-18)5-6-13(14)19-9-11-3-2-4-12(16)15(11)17/h2-7,19H,9H2,1H3
InChIKeyNIQWOBTVBFKEIH-UHFFFAOYSA-N
XLogP4.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
2,4-dibromo-N-[(2,3-dichlorophenyl)methyl]-5-methoxyaniline
CID 103412160
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile (CID 104848307) is 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is NIQWOBTVBFKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c1-20-14-7-10(8-18)5-6-13(14)19-9-11-3-2-4-12(16)15(11)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 307.18 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).