2-(3-methyloxiran-2-yl)aniline

C9H11NO — CID 163937160

IUPAC2-(3-methyloxiran-2-yl)aniline
SMILESCC1OC1c1ccccc1N
InChIInChI=1S/C9H11NO/c1-6-9(11-6)7-4-2-3-5-8(7)10/h2-6,9H,10H2,1H3
InChIKeyRNUWEVZYVZLNKM-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.73
Rot. Bonds1

About 2-(3-methyloxiran-2-yl)aniline

2-(3-methyloxiran-2-yl)aniline (PubChem CID 163937160) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-(3-methyloxiran-2-yl)aniline.

Molecular Properties

Compound Name2-(3-methyloxiran-2-yl)aniline
PubChem CID163937160
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-(3-methyloxiran-2-yl)aniline
SMILESCC1OC1c1ccccc1N
InChIInChI=1S/C9H11NO/c1-6-9(11-6)7-4-2-3-5-8(7)10/h2-6,9H,10H2,1H3
InChIKeyRNUWEVZYVZLNKM-UHFFFAOYSA-N
XLogP1.73
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-ethyloxiran-2-amine
CID 123178084
2-(3-ethenyloxiran-2-yl)aniline
CID 139629004
2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
[5-(2-aminophenyl)-2-methyl-1,3-dioxolan-4-yl]-methylsulfamic acid
CID 129068489
2-[(1S,2S)-2-methylcyclohexyl]aniline
CID 124577862
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2-(3,3,4,4-tetramethylcyclopentyl)aniline
CID 23142752
(1R,3S,4S)-1,3,4-trimethyl-3,4-dihydro-1H-isochromene
CID 6429795
2-(3-methylcyclohexyl)aniline
CID 15340119
(3S,5R)-3-(2-aminophenyl)-5-methylpyrrolidin-2-one
CID 97355958
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
CID 163899363

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxiran-2-yl)aniline?
The IUPAC name of 2-(3-methyloxiran-2-yl)aniline (CID 163937160) is 2-(3-methyloxiran-2-yl)aniline.
What is the SMILES notation for 2-(3-methyloxiran-2-yl)aniline?
The canonical SMILES for 2-(3-methyloxiran-2-yl)aniline is CC1OC1c1ccccc1N.
What is the InChIKey of 2-(3-methyloxiran-2-yl)aniline?
The InChIKey is RNUWEVZYVZLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-9(11-6)7-4-2-3-5-8(7)10/h2-6,9H,10H2,1H3.
What are the key properties of 2-(3-methyloxiran-2-yl)aniline?
2-(3-methyloxiran-2-yl)aniline has a molecular weight of 149.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxiran-2-yl)aniline is sourced from PubChem (CID 163937160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).