4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol

C12H18N2O2 — CID 61057832

IUPAC4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
SMILESOc1ccc(CN2CCCNCC2)c(O)c1
InChIInChI=1S/C12H18N2O2/c15-11-3-2-10(12(16)8-11)9-14-6-1-4-13-5-7-14/h2-3,8,13,15-16H,1,4-7,9H2
InChIKeyXXLCYOZUYKLPHW-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.89
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol

4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol (PubChem CID 61057832) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
PubChem CID61057832
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
SMILESOc1ccc(CN2CCCNCC2)c(O)c1
InChIInChI=1S/C12H18N2O2/c15-11-3-2-10(12(16)8-11)9-14-6-1-4-13-5-7-14/h2-3,8,13,15-16H,1,4-7,9H2
InChIKeyXXLCYOZUYKLPHW-UHFFFAOYSA-N
XLogP0.89
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
1-[(2-fluorophenyl)methyl]-1,4-diazepane;hydrate;dihydrochloride
CID 47000648
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
3-(piperazin-1-ylmethyl)-1-benzofuran-6-ol
CID 117177562
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834258
N-[4-hydroxy-2-(piperazin-1-ylmethyl)phenyl]formamide
CID 82510499
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol (CID 61057832) is 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol is Oc1ccc(CN2CCCNCC2)c(O)c1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol?
The InChIKey is XXLCYOZUYKLPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11-3-2-10(12(16)8-11)9-14-6-1-4-13-5-7-14/h2-3,8,13,15-16H,1,4-7,9H2.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol?
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol has a molecular weight of 222.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol is sourced from PubChem (CID 61057832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).