4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol

C13H17N3O — CID 135501986

IUPAC4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIInChI=1S/C13H17N3O/c17-12-7-5-11(6-8-12)10-15-16-13-4-2-1-3-9-14-13/h5-8,10,17H,1-4,9H2,(H,14,16)/b15-10+
InChIKeyHCDNHZJUSNQPBT-XNTDXEJSSA-N
MW231.30 g/mol
LogP2.29
Rot. Bonds2

About 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol

4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol (PubChem CID 135501986) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
PubChem CID135501986
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol
SMILESOc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIInChI=1S/C13H17N3O/c17-12-7-5-11(6-8-12)10-15-16-13-4-2-1-3-9-14-13/h5-8,10,17H,1-4,9H2,(H,14,16)/b15-10+
InChIKeyHCDNHZJUSNQPBT-XNTDXEJSSA-N
XLogP2.29
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 9565687
2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 135512401
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
2-[(E)-(4-hydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 136211085
N''-[(4-Oxocyclohexa-2,5-dien-1-ylidene)methyl]carbonohydrazonic diamide
CID 135460251
4-[(E)-(methylhydrazinylidene)methyl]phenol
CID 135581766
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 6900114
N-[(4-hydroxyphenyl)methylidene]-N'-methylmethanimidamide
CID 135471149
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2307202
p-Hydroxyphenyl-N-methylacetamidine hydrochloride
CID 3026147
N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 5664695
2-[(1E)-2-(2,3-dihydro-4H,5H,6H-azepin-7-ylamino)-2-azavinyl]phenol
CID 135512402

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol (CID 135501986) is 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol is Oc1ccc(/C=N/NC2=NCCCCC2)cc1.
What is the InChIKey of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
The InChIKey is HCDNHZJUSNQPBT-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H17N3O/c17-12-7-5-11(6-8-12)10-15-16-13-4-2-1-3-9-14-13/h5-8,10,17H,1-4,9H2,(H,14,16)/b15-10+.
What are the key properties of 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol?
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135501986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).