ethane;N-methyl-3-(oxiran-2-yl)aniline

C11H17NO — CID 172607351

IUPACethane;N-methyl-3-(oxiran-2-yl)aniline
SMILESCC.CNc1cccc(C2CO2)c1
InChIInChI=1S/C9H11NO.C2H6/c1-10-8-4-2-3-7(5-8)9-6-11-9;1-2/h2-5,9-10H,6H2,1H3;1-2H3
InChIKeyMQSVCNLMWDYDAT-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.83
Rot. Bonds2

About ethane;N-methyl-3-(oxiran-2-yl)aniline

ethane;N-methyl-3-(oxiran-2-yl)aniline (PubChem CID 172607351) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is ethane;N-methyl-3-(oxiran-2-yl)aniline.

Molecular Properties

Compound Nameethane;N-methyl-3-(oxiran-2-yl)aniline
PubChem CID172607351
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Nameethane;N-methyl-3-(oxiran-2-yl)aniline
SMILESCC.CNc1cccc(C2CO2)c1
InChIInChI=1S/C9H11NO.C2H6/c1-10-8-4-2-3-7(5-8)9-6-11-9;1-2/h2-5,9-10H,6H2,1H3;1-2H3
InChIKeyMQSVCNLMWDYDAT-UHFFFAOYSA-N
XLogP2.83
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(Methylamino)phenyl]methanol
CID 19434305
1-[4-(Methoxymethyl)phenyl]piperazine
CID 19958502
N-[3-(1-methoxypentyl)phenyl]prop-2-enamide
CID 49798687
3-[3-(Cyclohexyloxymethyl)anilino]propan-1-ol
CID 75426123
4-(methoxymethyl)-N,N-dimethylaniline
CID 11829789
4-(1-methoxyethyl)-N,N-dimethylaniline
CID 14923984
tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate
CID 134961498
N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline
CID 134961499
N,N-dimethyl-4-[(2R,5R)-5-methyloxolan-2-yl]aniline
CID 102340220
N-methyl-2-[(S)-phenyl(propan-2-yloxy)methyl]aniline
CID 138976033
N-methyl-1,3-dihydro-2-benzofuran-5-amine
CID 23544376
N,N-methylglycidylaniline
CID 129721423

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-(oxiran-2-yl)aniline?
The IUPAC name of ethane;N-methyl-3-(oxiran-2-yl)aniline (CID 172607351) is ethane;N-methyl-3-(oxiran-2-yl)aniline.
What is the SMILES notation for ethane;N-methyl-3-(oxiran-2-yl)aniline?
The canonical SMILES for ethane;N-methyl-3-(oxiran-2-yl)aniline is CC.CNc1cccc(C2CO2)c1.
What is the InChIKey of ethane;N-methyl-3-(oxiran-2-yl)aniline?
The InChIKey is MQSVCNLMWDYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C2H6/c1-10-8-4-2-3-7(5-8)9-6-11-9;1-2/h2-5,9-10H,6H2,1H3;1-2H3.
What are the key properties of ethane;N-methyl-3-(oxiran-2-yl)aniline?
ethane;N-methyl-3-(oxiran-2-yl)aniline has a molecular weight of 179.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-(oxiran-2-yl)aniline is sourced from PubChem (CID 172607351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).