4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile

C16H21BrN2O — CID 114902117

IUPAC4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
SMILESCCC1(CC)CC(Nc2cc(Br)ccc2C#N)CCO1
InChIInChI=1S/C16H21BrN2O/c1-3-16(4-2)10-14(7-8-20-16)19-15-9-13(17)6-5-12(15)11-18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3
InChIKeyBCXHKHKBMHEFDA-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.47
Rot. Bonds4

About 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile

4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile (PubChem CID 114902117) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
PubChem CID114902117
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile
SMILESCCC1(CC)CC(Nc2cc(Br)ccc2C#N)CCO1
InChIInChI=1S/C16H21BrN2O/c1-3-16(4-2)10-14(7-8-20-16)19-15-9-13(17)6-5-12(15)11-18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3
InChIKeyBCXHKHKBMHEFDA-UHFFFAOYSA-N
XLogP4.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-diethyloxan-4-yl)amino]-4-methoxybenzonitrile
CID 83036670
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
2-amino-4-[(2,2-diethyloxan-4-yl)amino]benzonitrile
CID 83027822
4-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 82760145
3-[(2,2-diethyloxan-4-yl)amino]pyrazine-2-carbonitrile
CID 82760298
2-[(2,2-diethyloxan-4-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107545041
4-bromo-2-[(3-methoxycyclobutyl)amino]benzonitrile
CID 107797765
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-4-bromobenzonitrile
CID 114905423
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
1-N-(2,2-diethyloxan-4-yl)-3,5-difluorobenzene-1,2-diamine
CID 83027186
3,6-dichloro-N-(2,2-diethyloxan-4-yl)pyridazin-4-amine
CID 83028580
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile (CID 114902117) is 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile is CCC1(CC)CC(Nc2cc(Br)ccc2C#N)CCO1.
What is the InChIKey of 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
The InChIKey is BCXHKHKBMHEFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-3-16(4-2)10-14(7-8-20-16)19-15-9-13(17)6-5-12(15)11-18/h5-6,9,14,19H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile?
4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile has a molecular weight of 337.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,2-diethyloxan-4-yl)amino]benzonitrile is sourced from PubChem (CID 114902117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).