2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

C29H28N2 — CID 142841765

IUPAC2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
SMILESCc1ccccc1CCc1ccc(CN(CC#N)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H28N2/c1-23-6-2-3-7-27(23)16-14-24-10-12-25(13-11-24)21-31(19-18-30)22-26-15-17-28-8-4-5-9-29(28)20-26/h2-13,15,17,20H,14,16,19,21-22H2,1H3
InChIKeyOGOZOFSALFHGLZ-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.46
Rot. Bonds8

About 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile (PubChem CID 142841765) has the molecular formula C29H28N2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
PubChem CID142841765
Molecular FormulaC29H28N2
Molecular Weight404.56 g/mol
Exact Mass404.23
IUPAC Name2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
SMILESCc1ccccc1CCc1ccc(CN(CC#N)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H28N2/c1-23-6-2-3-7-27(23)16-14-24-10-12-25(13-11-24)21-31(19-18-30)22-26-15-17-28-8-4-5-9-29(28)20-26/h2-13,15,17,20H,14,16,19,21-22H2,1H3
InChIKeyOGOZOFSALFHGLZ-UHFFFAOYSA-N
XLogP6.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(naphthalen-2-ylmethyl)prop-2-yn-1-amine
CID 10446658
N-methyl-N-(naphthalen-2-ylmethyl)-1-phenylmethanamine
CID 44767910
CID 15863483
CID 15863483
3-naphthalen-2-ylpropanenitrile
CID 13308301
methyl-[(6-methylnaphthalen-2-yl)methyl]cyanamide
CID 117043418
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62367425
4-[2-(2-methylphenyl)ethyl]pyridine
CID 54132329
2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960
N-(2-naphthalen-2-ylethyl)-N-propylpropan-1-amine
CID 11230589
2-methyl-2-[methyl(2-naphthalen-2-ylethyl)amino]propanenitrile
CID 115129759
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The IUPAC name of 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile (CID 142841765) is 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The canonical SMILES for 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile is Cc1ccccc1CCc1ccc(CN(CC#N)Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The InChIKey is OGOZOFSALFHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-23-6-2-3-7-27(23)16-14-24-10-12-25(13-11-24)21-31(19-18-30)22-26-15-17-28-8-4-5-9-29(28)20-26/h2-13,15,17,20H,14,16,19,21-22H2,1H3.
What are the key properties of 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile has a molecular weight of 404.56 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methylphenyl)ethyl]phenyl]methyl-(naphthalen-2-ylmethyl)amino]acetonitrile is sourced from PubChem (CID 142841765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).