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

C13H17BrClN3O — CID 135576936

IUPAC4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H16BrN3O.ClH/c14-11-5-6-12(18)10(8-11)9-16-17-13-4-2-1-3-7-15-13;/h5-6,8-9,18H,1-4,7H2,(H,15,17);1H/b16-9+;
InChIKeyIXSUDOUINAAQON-QOVZSLTQSA-N
MW346.66 g/mol
LogP3.47
Rot. Bonds2

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

4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (PubChem CID 135576936) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
PubChem CID135576936
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1/C=N/NC1=NCCCCC1
InChIInChI=1S/C13H16BrN3O.ClH/c14-11-5-6-12(18)10(8-11)9-16-17-13-4-2-1-3-7-15-13;/h5-6,8-9,18H,1-4,7H2,(H,15,17);1H/b16-9+;
InChIKeyIXSUDOUINAAQON-QOVZSLTQSA-N
XLogP3.47
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 53.47
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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Related Compounds

4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
N-[(E)-(4-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21236185
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 73242471
4-bromo-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135576325
4-bromo-2-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136705021
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136867347
4-bromo-2-[(E)-[[4-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135509570
4-bromo-2-[(Z)-[[4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 136816742
N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2314093
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21179402
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride (CID 135576936) is 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is Cl.Oc1ccc(Br)cc1/C=N/NC1=NCCCCC1.
What is the InChIKey of 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
The InChIKey is IXSUDOUINAAQON-QOVZSLTQSA-N. The full InChI is InChI=1S/C13H16BrN3O.ClH/c14-11-5-6-12(18)10(8-11)9-16-17-13-4-2-1-3-7-15-13;/h5-6,8-9,18H,1-4,7H2,(H,15,17);1H/b16-9+;.
What are the key properties of 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride?
4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride has a molecular weight of 346.66 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride is sourced from PubChem (CID 135576936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).