N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine

C17H22N2O2 — CID 56641734

IUPACN-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
SMILESCCCCC#Cc1ccc([N+](=O)[O-])cc1/C=N/C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-5-6-7-8-9-14-10-11-16(19(20)21)12-15(14)13-18-17(2,3)4/h10-13H,5-7H2,1-4H3/b18-13+
InChIKeyUIMSJBDQCBCUQJ-QGOAFFKASA-N
MW286.38 g/mol
LogP4.35
Rot. Bonds4

About N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine

N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine (PubChem CID 56641734) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
PubChem CID56641734
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
SMILESCCCCC#Cc1ccc([N+](=O)[O-])cc1/C=N/C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-5-6-7-8-9-14-10-11-16(19(20)21)12-15(14)13-18-17(2,3)4/h10-13H,5-7H2,1-4H3/b18-13+
InChIKeyUIMSJBDQCBCUQJ-QGOAFFKASA-N
XLogP4.35
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-1-(5-fluoro-2-hex-1-ynylphenyl)methanimine
CID 138968020
2-hex-1-ynyl-4-nitroaniline
CID 86100678
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
CID 170466779
N-hept-2-ynyl-1-(4-nitrophenyl)methanimine
CID 18915555
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
CID 22678055
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
CID 58720490
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
N-methyl-1-(2-methyl-5-nitrophenyl)methanimine;3-methylnonane
CID 143227876
5-fluoro-2-hept-1-ynylbenzaldehyde
CID 42644255

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine?
The IUPAC name of N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine (CID 56641734) is N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine.
What is the SMILES notation for N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine?
The canonical SMILES for N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine is CCCCC#Cc1ccc([N+](=O)[O-])cc1/C=N/C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine?
The InChIKey is UIMSJBDQCBCUQJ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-6-7-8-9-14-10-11-16(19(20)21)12-15(14)13-18-17(2,3)4/h10-13H,5-7H2,1-4H3/b18-13+.
What are the key properties of N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine?
N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine has a molecular weight of 286.38 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine is sourced from PubChem (CID 56641734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).