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

C90H79N7O — CID 159433022

IUPACN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1ccc(N(C)c2cccc3ccccc23)cc1.Cc1cccc(N(C)c2cccc3ccccc23)c1.Cc1cccc(N(C)c2cccc3ccccc23)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(15-10-12-16(20-2)13-11-15)18-9-5-7-14-6-3-4-8-17(14)18;2*1-14-7-5-10-16(13-14)19(2)18-12-6-9-15-8-3-4-11-17(15)18/h3-13H,2H3;2-12H,1H3;3-13H,1-2H3;2*3-13H,1-2H3
InChIKeyLRFLIJBXVKYFTD-UHFFFAOYSA-N
MW1274.67 g/mol
LogP24.09
Rot. Bonds11

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

N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile (PubChem CID 159433022) 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-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile.

Molecular Properties

Compound NameN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile
PubChem CID159433022
Molecular FormulaC90H79N7O
Molecular Weight1274.67 g/mol
Exact Mass1273.63
IUPAC NameN-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1ccc(N(C)c2cccc3ccccc23)cc1.Cc1cccc(N(C)c2cccc3ccccc23)c1.Cc1cccc(N(C)c2cccc3ccccc23)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(15-10-12-16(20-2)13-11-15)18-9-5-7-14-6-3-4-8-17(14)18;2*1-14-7-5-10-16(13-14)19(2)18-12-6-9-15-8-3-4-11-17(15)18/h3-13H,2H3;2-12H,1H3;3-13H,1-2H3;2*3-13H,1-2H3
InChIKeyLRFLIJBXVKYFTD-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'}

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Related Compounds

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
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
N-[4-[4-(N,3-dimethylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 160664392
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(9-phenylcarbazol-3-yl)naphthalene-1,5-diamine;1-N,5-N-bis(4-methylphenyl)-1-N,5-N-bis(9-phenylcarbazol-3-yl)naphthalene-1,5-diamine;4-[[5-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-(9-phenylcarbazol-3-yl)amino]benzonitrile
CID 160793979
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
2-(N,3-dimethylanilino)-4-methoxybenzonitrile
CID 81299255
1-N-methyl-1-N-(3-methylphenyl)-4-N-naphthalen-1-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59431746
2-N,7-N-bis(4-tert-butylphenyl)-9,9-dimethyl-2-N,7-N-dinaphthalen-1-ylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-bis(3-methylphenyl)-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,7-N-dinaphthalen-2-yl-2-N,7-N-diphenylfluorene-2,7-diamine;9,9-dimethyl-2-N,2-N,7-N,7-N-tetraphenylfluorene-2,7-diamine;4-[[7-(4-isocyano-N-naphthalen-2-ylanilino)-9,9-dimethylfluoren-2-yl]-naphthalen-2-ylamino]benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-tert-butylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetranaphthalen-2-ylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 157351756
3-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;4-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;1-N-methyl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 161201075
N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]-N-methylnaphthalen-1-amine;N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-1-amine;3-[N-methyl-4-[4-(N-(3-phenylphenyl)anilino)phenyl]anilino]benzonitrile
CID 159177333
3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile
CID 140803084
N-[4-[4-(3-methoxy-N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 161212613

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The IUPAC name of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile (CID 159433022) is N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile.
What is the SMILES notation for N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The canonical SMILES for N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile is CN(c1ccc(C#N)cc1)c1cccc2ccccc12.COc1ccc(N(C)c2cccc3ccccc23)cc1.Cc1cccc(N(C)c2cccc3ccccc23)c1.Cc1cccc(N(C)c2cccc3ccccc23)c1.[C-]#[N+]c1cccc(N(C)c2cccc3ccccc23)c1.
What is the InChIKey of N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile?
The InChIKey is LRFLIJBXVKYFTD-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(15-10-12-16(20-2)13-11-15)18-9-5-7-14-6-3-4-8-17(14)18;2*1-14-7-5-10-16(13-14)19(2)18-12-6-9-15-8-3-4-11-17(15)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-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile?
N-(3-isocyanophenyl)-N-methylnaphthalen-1-amine;N-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-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-(4-methoxyphenyl)-N-methylnaphthalen-1-amine;bis(N-methyl-N-(3-methylphenyl)naphthalen-1-amine);4-[methyl(naphthalen-1-yl)amino]benzonitrile is sourced from PubChem (CID 159433022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).