N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C17H13BrN4O — CID 126039162

IUPACN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESC#CCOc1ccc(Br)cc1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H13BrN4O/c1-2-9-23-16-8-7-13(18)10-12(16)11-19-22-17-20-14-5-3-4-6-15(14)21-17/h1,3-8,10-11H,9H2,(H2,20,21,22)/b19-11-
InChIKeyMXRFKMJJZALCAY-ODLFYWEKSA-N
MW369.22 g/mol
LogP3.78
Rot. Bonds5

About N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 126039162) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID126039162
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC NameN-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESC#CCOc1ccc(Br)cc1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C17H13BrN4O/c1-2-9-23-16-8-7-13(18)10-12(16)11-19-22-17-20-14-5-3-4-6-15(14)21-17/h1,3-8,10-11H,9H2,(H2,20,21,22)/b19-11-
InChIKeyMXRFKMJJZALCAY-ODLFYWEKSA-N
XLogP3.78
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370286
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 3134920
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126052336
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
2-[(2E)-2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733725
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514872
N'-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 51060649
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
2-[2-[[5-bromo-2-(4-cyanobutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572678

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 126039162) is N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is C#CCOc1ccc(Br)cc1/C=N\Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is MXRFKMJJZALCAY-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-2-9-23-16-8-7-13(18)10-12(16)11-19-22-17-20-14-5-3-4-6-15(14)21-17/h1,3-8,10-11H,9H2,(H2,20,21,22)/b19-11-.
What are the key properties of N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 369.22 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 126039162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).