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

C15H12Cl2N2O — CID 104848048

IUPAC4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O/c1-20-15-7-10(8-18)3-5-14(15)19-9-11-2-4-12(16)13(17)6-11/h2-7,19H,9H2,1H3
InChIKeyIHFCQUBLXIFMFB-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.49
Rot. Bonds4

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

4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 104848048) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID104848048
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N2O/c1-20-15-7-10(8-18)3-5-14(15)19-9-11-2-4-12(16)13(17)6-11/h2-7,19H,9H2,1H3
InChIKeyIHFCQUBLXIFMFB-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-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
CID 104848329
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
CID 113460317
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile (CID 104848048) is 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is IHFCQUBLXIFMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c1-20-15-7-10(8-18)3-5-14(15)19-9-11-2-4-12(16)13(17)6-11/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile?
4-[(3,4-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-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).