3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile

C17H17ClN2 — CID 102664430

IUPAC3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1cccc(CCNCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C17H17ClN2/c1-13-3-2-4-14(9-13)7-8-20-12-16-6-5-15(11-19)10-17(16)18/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyOHCPDLGFELQECT-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.85
Rot. Bonds5

About 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile

3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile (PubChem CID 102664430) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
PubChem CID102664430
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile
SMILESCc1cccc(CCNCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C17H17ClN2/c1-13-3-2-4-14(9-13)7-8-20-12-16-6-5-15(11-19)10-17(16)18/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyOHCPDLGFELQECT-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
1-(2-chloro-4-methylphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 106862383
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 112652010
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
N-[(2-bromophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 55062660
2-[[2-(3-methylphenyl)ethylamino]methyl]aniline
CID 66418651
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile (CID 102664430) is 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile is Cc1cccc(CCNCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is OHCPDLGFELQECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-13-3-2-4-14(9-13)7-8-20-12-16-6-5-15(11-19)10-17(16)18/h2-6,9-10,20H,7-8,12H2,1H3.
What are the key properties of 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(3-methylphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102664430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).