2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline

C13H20N2O — CID 62972113

IUPAC2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline
SMILESCc1ccc(CN2CCCOCC2)cc1N
InChIInChI=1S/C13H20N2O/c1-11-3-4-12(9-13(11)14)10-15-5-2-7-16-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyZXNWSRKDLWVPOK-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.80
Rot. Bonds2

About 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline

2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline (PubChem CID 62972113) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline
PubChem CID62972113
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline
SMILESCc1ccc(CN2CCCOCC2)cc1N
InChIInChI=1S/C13H20N2O/c1-11-3-4-12(9-13(11)14)10-15-5-2-7-16-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyZXNWSRKDLWVPOK-UHFFFAOYSA-N
XLogP1.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
CID 62930793
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368313
N-(3-amino-4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 141217445
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
4-[(4-ethyl-3-methylphenyl)methyl]morpholine
CID 71052307
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
2-methyl-5-(morpholin-4-ylmethyl)benzenesulfonyl chloride
CID 83271462
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline?
The IUPAC name of 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline (CID 62972113) is 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline?
The canonical SMILES for 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline is Cc1ccc(CN2CCCOCC2)cc1N.
What is the InChIKey of 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline?
The InChIKey is ZXNWSRKDLWVPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-3-4-12(9-13(11)14)10-15-5-2-7-16-8-6-15/h3-4,9H,2,5-8,10,14H2,1H3.
What are the key properties of 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline?
2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline has a molecular weight of 220.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline is sourced from PubChem (CID 62972113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).