4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride

C12H17ClN2O — CID 171109448

IUPAC4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
SMILESCl.Oc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C12H16N2O.ClH/c15-11-7-5-10(6-8-11)14-12-4-2-1-3-9-13-12;/h5-8,15H,1-4,9H2,(H,13,14);1H
InChIKeyNHZBUDNCFSRABK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.20
Rot. Bonds1

About 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride

4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride (PubChem CID 171109448) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride.

Molecular Properties

Compound Name4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
PubChem CID171109448
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
SMILESCl.Oc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C12H16N2O.ClH/c15-11-7-5-10(6-8-11)14-12-4-2-1-3-9-13-12;/h5-8,15H,1-4,9H2,(H,13,14);1H
InChIKeyNHZBUDNCFSRABK-UHFFFAOYSA-N
XLogP3.20
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride?
The IUPAC name of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride (CID 171109448) is 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride.
What is the SMILES notation for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride?
The canonical SMILES for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride is Cl.Oc1ccc(NC2=NCCCCC2)cc1.
What is the InChIKey of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride?
The InChIKey is NHZBUDNCFSRABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.ClH/c15-11-7-5-10(6-8-11)14-12-4-2-1-3-9-13-12;/h5-8,15H,1-4,9H2,(H,13,14);1H.
What are the key properties of 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride?
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride has a molecular weight of 240.73 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride is sourced from PubChem (CID 171109448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).