N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile

C90H79N7O — CID 157214632

IUPACN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1cccc(N(C)c2cccc3ccccc23)c1.Cc1ccc(N(C)c2ccc3ccccc3c2)cc1.Cc1cccc(N(C)c2ccc3ccccc3c2)c1.[C-]#[N+]c1cccc(N(C)c2cccc3ccccc23)c1
InChIInChI=1S/2C18H14N2.C18H17NO.2C18H17N/c1-19-15-9-6-10-16(13-15)20(2)18-12-5-8-14-7-3-4-11-17(14)18;1-20(16-11-9-14(13-19)10-12-16)18-8-4-6-15-5-2-3-7-17(15)18;1-19(15-9-6-10-16(13-15)20-2)18-12-5-8-14-7-3-4-11-17(14)18;1-14-6-5-9-17(12-14)19(2)18-11-10-15-7-3-4-8-16(15)13-18;1-14-7-10-17(11-8-14)19(2)18-12-9-15-5-3-4-6-16(15)13-18/h3-13H,2H3;2-12H,1H3;3-13H,1-2H3;2*3-13H,1-2H3
InChIKeyASGSSZHMDFMXLX-UHFFFAOYSA-N
MW1274.67 g/mol
LogP24.09
Rot. Bonds11

About N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile

N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile (PubChem CID 157214632) has the molecular formula C90H79N7O and a molecular weight of 1274.67 g/mol. Its IUPAC name is N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile.

Molecular Properties

Compound NameN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile
PubChem CID157214632
Molecular FormulaC90H79N7O
Molecular Weight1274.67 g/mol
Exact Mass1273.63
IUPAC NameN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1cccc(N(C)c2cccc3ccccc23)c1.Cc1ccc(N(C)c2ccc3ccccc3c2)cc1.Cc1cccc(N(C)c2ccc3ccccc3c2)c1.[C-]#[N+]c1cccc(N(C)c2cccc3ccccc23)c1
InChIInChI=1S/2C18H14N2.C18H17NO.2C18H17N/c1-19-15-9-6-10-16(13-15)20(2)18-12-5-8-14-7-3-4-11-17(14)18;1-20(16-11-9-14(13-19)10-12-16)18-8-4-6-15-5-2-3-7-17(15)18;1-19(15-9-6-10-16(13-15)20-2)18-12-5-8-14-7-3-4-11-17(14)18;1-14-6-5-9-17(12-14)19(2)18-11-10-15-7-3-4-8-16(15)13-18;1-14-7-10-17(11-8-14)19(2)18-12-9-15-5-3-4-6-16(15)13-18/h3-13H,2H3;2-12H,1H3;3-13H,1-2H3;2*3-13H,1-2H3
InChIKeyASGSSZHMDFMXLX-UHFFFAOYSA-N
XLogP24.09
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.67
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The IUPAC name of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile (CID 157214632) is N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile.
What is the SMILES notation for N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The canonical SMILES for N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile is CN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1cccc(N(C)c2cccc3ccccc23)c1.Cc1ccc(N(C)c2ccc3ccccc3c2)cc1.Cc1cccc(N(C)c2ccc3ccccc3c2)c1.[C-]#[N+]c1cccc(N(C)c2cccc3ccccc23)c1.
What is the InChIKey of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The InChIKey is ASGSSZHMDFMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N2.C18H17NO.2C18H17N/c1-19-15-9-6-10-16(13-15)20(2)18-12-5-8-14-7-3-4-11-17(14)18;1-20(16-11-9-14(13-19)10-12-16)18-8-4-6-15-5-2-3-7-17(15)18;1-19(15-9-6-10-16(13-15)20-2)18-12-5-8-14-7-3-4-11-17(14)18;1-14-6-5-9-17(12-14)19(2)18-11-10-15-7-3-4-8-16(15)13-18;1-14-7-10-17(11-8-14)19(2)18-12-9-15-5-3-4-6-16(15)13-18/h3-13H,2H3;2-12H,1H3;3-13H,1-2H3;2*3-13H,1-2H3.
What are the key properties of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile?
N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile has a molecular weight of 1274.67 g/mol, XLogP of 24.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(3-methoxyphenyl)-N-methylnaphthalen-1-amine;N-methyl-N-(3-methylphenyl)naphthalen-2-amine;N-methyl-N-(4-methylphenyl)naphthalen-2-amine;4-[methyl(naphthalen-1-yl)amino]benzonitrile is sourced from PubChem (CID 157214632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).