2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol

C12H19N3O — CID 175050449

IUPAC2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
SMILESNC1CNCCN(Cc2ccccc2O)C1
InChIInChI=1S/C12H19N3O/c13-11-7-14-5-6-15(9-11)8-10-3-1-2-4-12(10)16/h1-4,11,14,16H,5-9,13H2
InChIKeyFIISOXVHVSITOD-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.12
Rot. Bonds2

About 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol

2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol (PubChem CID 175050449) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
PubChem CID175050449
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
SMILESNC1CNCCN(Cc2ccccc2O)C1
InChIInChI=1S/C12H19N3O/c13-11-7-14-5-6-15(9-11)8-10-3-1-2-4-12(10)16/h1-4,11,14,16H,5-9,13H2
InChIKeyFIISOXVHVSITOD-UHFFFAOYSA-N
XLogP0.12
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol 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-[[(3R)-3-aminopiperidin-1-yl]methyl]phenol
CID 24904442
2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol
CID 155208832
2-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115884823
[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol
CID 86314075
(3S)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 10680771
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739
4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
CID 62069032
2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560
2-[2-(piperazin-1-ylmethyl)prop-2-enyl]phenol
CID 117269462
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
2-(4-piperazin-1-ylbutyl)phenol
CID 83930504

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol?
The IUPAC name of 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol (CID 175050449) is 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol?
The canonical SMILES for 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol is NC1CNCCN(Cc2ccccc2O)C1.
What is the InChIKey of 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol?
The InChIKey is FIISOXVHVSITOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c13-11-7-14-5-6-15(9-11)8-10-3-1-2-4-12(10)16/h1-4,11,14,16H,5-9,13H2.
What are the key properties of 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol?
2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol has a molecular weight of 221.30 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol is sourced from PubChem (CID 175050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).