(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine

C16H23BrN2O2 — CID 114385867

IUPAC(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CNC(C)(C)C
InChIInChI=1S/C16H23BrN2O2/c1-11(2)13(10-18-16(3,4)5)8-12-6-7-14(17)9-15(12)19(20)21/h6-9,11,18H,10H2,1-5H3/b13-8+
InChIKeyVADIGYALZNZCST-MDWZMJQESA-N
MW355.28 g/mol
LogP4.78
Rot. Bonds5

About (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine

(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine (PubChem CID 114385867) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
PubChem CID114385867
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CNC(C)(C)C
InChIInChI=1S/C16H23BrN2O2/c1-11(2)13(10-18-16(3,4)5)8-12-6-7-14(17)9-15(12)19(20)21/h6-9,11,18H,10H2,1-5H3/b13-8+
InChIKeyVADIGYALZNZCST-MDWZMJQESA-N
XLogP4.78
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 79338927
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
CID 103092672
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
2-[(4-bromo-3-methylphenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 79338842
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine?
The IUPAC name of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine (CID 114385867) is (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine.
What is the SMILES notation for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine?
The canonical SMILES for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine is CC(C)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CNC(C)(C)C.
What is the InChIKey of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine?
The InChIKey is VADIGYALZNZCST-MDWZMJQESA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11(2)13(10-18-16(3,4)5)8-12-6-7-14(17)9-15(12)19(20)21/h6-9,11,18H,10H2,1-5H3/b13-8+.
What are the key properties of (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine?
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine has a molecular weight of 355.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine is sourced from PubChem (CID 114385867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).