ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline

C16H31NO — CID 176948818

IUPACethane;N-ethyl-4-(propan-2-yloxymethyl)aniline
SMILESCC.CC.CCNc1ccc(COC(C)C)cc1
InChIInChI=1S/C12H19NO.2C2H6/c1-4-13-12-7-5-11(6-8-12)9-14-10(2)3;2*1-2/h5-8,10,13H,4,9H2,1-3H3;2*1-2H3
InChIKeyOEFDKICKXZIUGT-UHFFFAOYSA-N
MW253.43 g/mol
LogP5.10
Rot. Bonds5

About ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline

ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline (PubChem CID 176948818) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline.

Molecular Properties

Compound Nameethane;N-ethyl-4-(propan-2-yloxymethyl)aniline
PubChem CID176948818
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Nameethane;N-ethyl-4-(propan-2-yloxymethyl)aniline
SMILESCC.CC.CCNc1ccc(COC(C)C)cc1
InChIInChI=1S/C12H19NO.2C2H6/c1-4-13-12-7-5-11(6-8-12)9-14-10(2)3;2*1-2/h5-8,10,13H,4,9H2,1-3H3;2*1-2H3
InChIKeyOEFDKICKXZIUGT-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-4-(propan-2-yloxymethyl)aniline
CID 115919101
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
[4-(ethylamino)phenyl]methyl hypoiodite
CID 129098475
4-(ethoxymethyl)-N-ethylaniline;molecular hydrogen
CID 145302198
1-(methoxymethyl)-4-(propan-2-yloxymethyl)benzene
CID 70670788
N,4-diethylaniline
CID 6429431
N-ethyl-2-[4-(propan-2-yloxymethyl)phenyl]acetamide
CID 142183434
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339
N-ethyl-4-(prop-1-en-2-yloxymethyl)aniline
CID 153362594
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]butan-1-amine
CID 156653083
1-ethyl-4-[[4-(propan-2-yloxymethyl)phenoxy]methyl]benzene
CID 142493435
2-methyl-3-(methylamino)-N-[4-(propan-2-yloxymethyl)phenyl]propanamide
CID 119742882

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline?
The IUPAC name of ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline (CID 176948818) is ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline.
What is the SMILES notation for ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline?
The canonical SMILES for ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline is CC.CC.CCNc1ccc(COC(C)C)cc1.
What is the InChIKey of ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline?
The InChIKey is OEFDKICKXZIUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.2C2H6/c1-4-13-12-7-5-11(6-8-12)9-14-10(2)3;2*1-2/h5-8,10,13H,4,9H2,1-3H3;2*1-2H3.
What are the key properties of ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline?
ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline has a molecular weight of 253.43 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-4-(propan-2-yloxymethyl)aniline is sourced from PubChem (CID 176948818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).