2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline

C14H22N2O2 — CID 62987382

IUPAC2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
SMILESCOc1ccc(CN2CCCOC(C)C2)cc1N
InChIInChI=1S/C14H22N2O2/c1-11-9-16(6-3-7-18-11)10-12-4-5-14(17-2)13(15)8-12/h4-5,8,11H,3,6-7,9-10,15H2,1-2H3
InChIKeyKKRNTBYOISFYKI-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.89
Rot. Bonds3

About 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline

2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline (PubChem CID 62987382) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
PubChem CID62987382
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
SMILESCOc1ccc(CN2CCCOC(C)C2)cc1N
InChIInChI=1S/C14H22N2O2/c1-11-9-16(6-3-7-18-11)10-12-4-5-14(17-2)13(15)8-12/h4-5,8,11H,3,6-7,9-10,15H2,1-2H3
InChIKeyKKRNTBYOISFYKI-UHFFFAOYSA-N
XLogP1.89
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline 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-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
N'-hydroxy-2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 106789382
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
4-[(3-bromo-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 60705276
1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine
CID 62988832
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
N-[[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]ethanamine
CID 62988833
5-[(3-ethoxypiperidin-1-yl)methyl]-2-methoxyaniline
CID 54985085
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The IUPAC name of 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline (CID 62987382) is 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline is COc1ccc(CN2CCCOC(C)C2)cc1N.
What is the InChIKey of 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
The InChIKey is KKRNTBYOISFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11-9-16(6-3-7-18-11)10-12-4-5-14(17-2)13(15)8-12/h4-5,8,11H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline?
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline has a molecular weight of 250.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline is sourced from PubChem (CID 62987382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).