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

C14H22N2O2 — CID 114218284

IUPAC2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCCC1CN(Cc2ccc(O)c(N)c2)CCCO1
InChIInChI=1S/C14H22N2O2/c1-2-12-10-16(6-3-7-18-12)9-11-4-5-14(17)13(15)8-11/h4-5,8,12,17H,2-3,6-7,9-10,15H2,1H3
InChIKeyNXHBSZBVHWOXAU-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.98
Rot. Bonds3

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

2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol (PubChem CID 114218284) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol
PubChem CID114218284
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol
SMILESCCC1CN(Cc2ccc(O)c(N)c2)CCCO1
InChIInChI=1S/C14H22N2O2/c1-2-12-10-16(6-3-7-18-12)9-11-4-5-14(17)13(15)8-11/h4-5,8,12,17H,2-3,6-7,9-10,15H2,1H3
InChIKeyNXHBSZBVHWOXAU-UHFFFAOYSA-N
XLogP1.98
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-amino-4-[(2-ethyl-1,4-oxazepan-4-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-amino-4-[(2-ethylmorpholin-4-yl)methyl]phenol
CID 43562236
2-bromo-4-[(2-ethylmorpholin-4-yl)methyl]phenol
CID 82976620
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
[4-[(4-amino-3-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 81205798
[4-[(2-ethylmorpholin-4-yl)methyl]-2-pyridinyl]methanamine
CID 63886681
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
4-[(2-ethylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 63882475
2-[(2-ethylmorpholin-4-yl)methyl]-4-methoxyaniline
CID 115413796

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol?
The IUPAC name of 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol (CID 114218284) is 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol.
What is the SMILES notation for 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol?
The canonical SMILES for 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol is CCC1CN(Cc2ccc(O)c(N)c2)CCCO1.
What is the InChIKey of 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol?
The InChIKey is NXHBSZBVHWOXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-12-10-16(6-3-7-18-12)9-11-4-5-14(17)13(15)8-11/h4-5,8,12,17H,2-3,6-7,9-10,15H2,1H3.
What are the key properties of 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol?
2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol has a molecular weight of 250.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol is sourced from PubChem (CID 114218284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).