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

C13H18ClN3O — CID 135512401

IUPAC2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H17N3O.ClH/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13;/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16);1H/b15-10+;
InChIKeyKCPJEXLEHYGFJA-GYVLLFFHSA-N
MW267.76 g/mol
LogP2.71
Rot. Bonds2

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

2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (PubChem CID 135512401) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
PubChem CID135512401
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H17N3O.ClH/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13;/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16);1H/b15-10+;
InChIKeyKCPJEXLEHYGFJA-GYVLLFFHSA-N
XLogP2.71
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The IUPAC name of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (CID 135512401) is 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The canonical SMILES for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is Cl.Oc1ccccc1/C=N/NC1=NCCCCC1.
What is the InChIKey of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The InChIKey is KCPJEXLEHYGFJA-GYVLLFFHSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c17-12-7-4-3-6-11(12)10-15-16-13-8-2-1-5-9-14-13;/h3-4,6-7,10,17H,1-2,5,8-9H2,(H,14,16);1H/b15-10+;.
What are the key properties of 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is sourced from PubChem (CID 135512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).