2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine

C25H29N3O2 — CID 58722009

IUPAC2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine
SMILESCNc1c(/C=N/c2c(C(C)C)cccc2C(C)C)cc([N+](=O)[O-])c2cccc(C)c12
InChIInChI=1S/C25H29N3O2/c1-15(2)19-10-8-11-20(16(3)4)25(19)27-14-18-13-22(28(29)30)21-12-7-9-17(5)23(21)24(18)26-6/h7-16,26H,1-6H3/b27-14+
InChIKeyBLTGUWCDISLVNX-MZJWZYIUSA-N
MW403.53 g/mol
LogP7.10
Rot. Bonds6

About 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine

2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine (PubChem CID 58722009) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine
PubChem CID58722009
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine
SMILESCNc1c(/C=N/c2c(C(C)C)cccc2C(C)C)cc([N+](=O)[O-])c2cccc(C)c12
InChIInChI=1S/C25H29N3O2/c1-15(2)19-10-8-11-20(16(3)4)25(19)27-14-18-13-22(28(29)30)21-12-7-9-17(5)23(21)24(18)26-6/h7-16,26H,1-6H3/b27-14+
InChIKeyBLTGUWCDISLVNX-MZJWZYIUSA-N
XLogP7.10
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-3,5-dinitrophenol
CID 136823627
N-[2,6-di(propan-2-yl)phenyl]-1-[4-[[2,6-di(propan-2-yl)phenyl]iminomethyl]thiophen-3-yl]methanimine
CID 102098000
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136826646
4-tert-butyl-2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-methylphenol
CID 160938473
N-[2,6-di(propan-2-yl)phenyl]-1-[4-[[2,6-di(propan-2-yl)phenyl]iminomethyl]phenyl]methanimine
CID 2755070
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxyphenyl]phenol
CID 135431783
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
2-methyl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 957054
N-(2-methyl-6-propan-2-ylphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 23761180
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
N,N'-bis(2-methyl-6-propan-2-ylphenyl)methanimidamide
CID 20660934

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine (CID 58722009) is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine is CNc1c(/C=N/c2c(C(C)C)cccc2C(C)C)cc([N+](=O)[O-])c2cccc(C)c12.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine?
The InChIKey is BLTGUWCDISLVNX-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-15(2)19-10-8-11-20(16(3)4)25(19)27-14-18-13-22(28(29)30)21-12-7-9-17(5)23(21)24(18)26-6/h7-16,26H,1-6H3/b27-14+.
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine?
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine has a molecular weight of 403.53 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-N,8-dimethyl-4-nitronaphthalen-1-amine is sourced from PubChem (CID 58722009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).