1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine

C31H30N4O4 — CID 11038652

IUPAC1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine
SMILESCN(Cc1ccc(CO/N=C/c2ccccc2)cc1)Cc1ccc(CO/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H30N4O4/c1-34(21-27-7-11-29(12-8-27)23-38-32-19-25-5-3-2-4-6-25)22-28-9-13-30(14-10-28)24-39-33-20-26-15-17-31(18-16-26)35(36)37/h2-20H,21-24H2,1H3/b32-19+,33-20+
InChIKeyUETNRMWABMSWST-CRDPYYQKSA-N
MW522.61 g/mol
LogP6.33
Rot. Bonds13

About 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine

1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine (PubChem CID 11038652) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine
PubChem CID11038652
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine
SMILESCN(Cc1ccc(CO/N=C/c2ccccc2)cc1)Cc1ccc(CO/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C31H30N4O4/c1-34(21-27-7-11-29(12-8-27)23-38-32-19-25-5-3-2-4-6-25)22-28-9-13-30(14-10-28)24-39-33-20-26-15-17-31(18-16-26)35(36)37/h2-20H,21-24H2,1H3/b32-19+,33-20+
InChIKeyUETNRMWABMSWST-CRDPYYQKSA-N
XLogP6.33
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
N-[[4-[(benzylideneamino)oxymethyl]phenyl]methoxy]-1-phenylmethanimine
CID 2457580
N-hydroxy-3-[4-[(E)-(4-nitrophenyl)methoxyiminomethyl]phenyl]prop-2-ynamide
CID 44592022
1-[4-[[(Z)-(3-nitrophenyl)methylideneamino]oxymethyl]phenyl]ethanone
CID 9172281
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(E)-N-[(4-chlorophenyl)methoxy]-1-phenylmethanimine
CID 117060747
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 174445596
ethyl 4-[[(3-nitrophenyl)methylideneamino]oxymethyl]benzoate
CID 71833883
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine?
The IUPAC name of 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine (CID 11038652) is 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine is CN(Cc1ccc(CO/N=C/c2ccccc2)cc1)Cc1ccc(CO/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine?
The InChIKey is UETNRMWABMSWST-CRDPYYQKSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-34(21-27-7-11-29(12-8-27)23-38-32-19-25-5-3-2-4-6-25)22-28-9-13-30(14-10-28)24-39-33-20-26-15-17-31(18-16-26)35(36)37/h2-20H,21-24H2,1H3/b32-19+,33-20+.
What are the key properties of 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine?
1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine has a molecular weight of 522.61 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]-N-methyl-N-[[4-[[(E)-(4-nitrophenyl)methylideneamino]oxymethyl]phenyl]methyl]methanamine is sourced from PubChem (CID 11038652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).