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

C14H19N3O2 — CID 677794

IUPAC[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol
SMILESOCOc1ccc(C=NNC2=NCCCCC2)cc1
InChIInChI=1S/C14H19N3O2/c18-11-19-13-7-5-12(6-8-13)10-16-17-14-4-2-1-3-9-15-14/h5-8,10,18H,1-4,9,11H2,(H,15,17)
InChIKeyXWPYBPBUYDAAKU-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.91
Rot. Bonds4

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

[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol (PubChem CID 677794) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol.

Molecular Properties

Compound Name[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol
PubChem CID677794
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol
SMILESOCOc1ccc(C=NNC2=NCCCCC2)cc1
InChIInChI=1S/C14H19N3O2/c18-11-19-13-7-5-12(6-8-13)10-16-17-14-4-2-1-3-9-15-14/h5-8,10,18H,1-4,9,11H2,(H,15,17)
InChIKeyXWPYBPBUYDAAKU-UHFFFAOYSA-N
XLogP1.91
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-bromophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21236185
N-[[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2314093
N-[(3,4-dimethoxyphenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2311700
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 73242471
4-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135501984
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
CID 21179402
4-bromo-2-[(E)-(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenol;hydrochloride
CID 135576936
N-(4-propoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79507627
2-[4-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9466391
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9076234
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 50870606
1-morpholin-4-yl-2-[4-[(E)-(phenylhydrazinylidene)methyl]phenoxy]ethanone
CID 126022835

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol?
The IUPAC name of [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol (CID 677794) is [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol.
What is the SMILES notation for [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol?
The canonical SMILES for [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol is OCOc1ccc(C=NNC2=NCCCCC2)cc1.
What is the InChIKey of [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol?
The InChIKey is XWPYBPBUYDAAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-11-19-13-7-5-12(6-8-13)10-16-17-14-4-2-1-3-9-15-14/h5-8,10,18H,1-4,9,11H2,(H,15,17).
What are the key properties of [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol?
[4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol has a molecular weight of 261.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4,5,6-tetrahydro-2H-azepin-7-ylhydrazinylidene)methyl]phenoxy]methanol is sourced from PubChem (CID 677794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).