4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride

C16H14ClN3 — CID 44629811

IUPAC4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CNCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3.ClH/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16;/h1-8,19H,11-12H2;1H
InChIKeyKUPRRXGOGODEHA-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.14
Rot. Bonds4

About 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride

4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride (PubChem CID 44629811) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
PubChem CID44629811
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CNCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13N3.ClH/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16;/h1-8,19H,11-12H2;1H
InChIKeyKUPRRXGOGODEHA-UHFFFAOYSA-N
XLogP3.14
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
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CID 63052744
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
4-[(thiadiazol-4-ylmethylamino)methyl]benzonitrile
CID 60917958
4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
CID 61170634
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride (CID 44629811) is 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(CNCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride?
The InChIKey is KUPRRXGOGODEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3.ClH/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16;/h1-8,19H,11-12H2;1H.
What are the key properties of 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride?
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride has a molecular weight of 283.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 44629811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).