2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile

C18H18BrNO — CID 54381706

IUPAC2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
SMILESCC(CCc1ccc(Br)cc1)Oc1ccccc1CC#N
InChIInChI=1S/C18H18BrNO/c1-14(6-7-15-8-10-17(19)11-9-15)21-18-5-3-2-4-16(18)12-13-20/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyVAJJQGYMGIJEKD-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.92
Rot. Bonds6

About 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile

2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile (PubChem CID 54381706) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
PubChem CID54381706
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
SMILESCC(CCc1ccc(Br)cc1)Oc1ccccc1CC#N
InChIInChI=1S/C18H18BrNO/c1-14(6-7-15-8-10-17(19)11-9-15)21-18-5-3-2-4-16(18)12-13-20/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyVAJJQGYMGIJEKD-UHFFFAOYSA-N
XLogP4.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
CID 54464314
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
2-amino-4-(4-bromophenyl)butanenitrile
CID 84727888
2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
CID 159482863
1-bromo-4-(3-methylpentyl)benzene
CID 156726956
1-bromo-4-[(2R)-4-(4-bromophenyl)butan-2-yl]benzene
CID 153339834
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
CID 151705532

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The IUPAC name of 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile (CID 54381706) is 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile is CC(CCc1ccc(Br)cc1)Oc1ccccc1CC#N.
What is the InChIKey of 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The InChIKey is VAJJQGYMGIJEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-14(6-7-15-8-10-17(19)11-9-15)21-18-5-3-2-4-16(18)12-13-20/h2-5,8-11,14H,6-7,12H2,1H3.
What are the key properties of 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile has a molecular weight of 344.25 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile is sourced from PubChem (CID 54381706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).