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

C13H20N2O2 — CID 62988425

IUPAC4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCC1CN(Cc2cc(N)ccc2O)CCCO1
InChIInChI=1S/C13H20N2O2/c1-10-8-15(5-2-6-17-10)9-11-7-12(14)3-4-13(11)16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3
InChIKeyOIYYARXJYVENBX-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.59
Rot. Bonds2

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

4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (PubChem CID 62988425) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
PubChem CID62988425
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCC1CN(Cc2cc(N)ccc2O)CCCO1
InChIInChI=1S/C13H20N2O2/c1-10-8-15(5-2-6-17-10)9-11-7-12(14)3-4-13(11)16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3
InChIKeyOIYYARXJYVENBX-UHFFFAOYSA-N
XLogP1.59
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(2,6-dimethylmorpholin-4-yl)methyl]phenol
CID 43375473
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-4-amine
CID 79251771
3-fluoro-4-[[(2S)-2-methylmorpholin-4-yl]methyl]aniline
CID 178034876
4-amino-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106586086
2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553631
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 112646142
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The IUPAC name of 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol (CID 62988425) is 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol.
What is the SMILES notation for 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The canonical SMILES for 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is CC1CN(Cc2cc(N)ccc2O)CCCO1.
What is the InChIKey of 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
The InChIKey is OIYYARXJYVENBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-8-15(5-2-6-17-10)9-11-7-12(14)3-4-13(11)16/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3.
What are the key properties of 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol?
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol has a molecular weight of 236.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol is sourced from PubChem (CID 62988425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).