2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile

C18H18BrNO — CID 54464314

IUPAC2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
SMILESCC(CCc1cccc(Br)c1)Oc1ccccc1CC#N
InChIInChI=1S/C18H18BrNO/c1-14(9-10-15-5-4-7-17(19)13-15)21-18-8-3-2-6-16(18)11-12-20/h2-8,13-14H,9-11H2,1H3
InChIKeyXDUDSRZZMGJMOP-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.92
Rot. Bonds6

About 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile

2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile (PubChem CID 54464314) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
PubChem CID54464314
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
SMILESCC(CCc1cccc(Br)c1)Oc1ccccc1CC#N
InChIInChI=1S/C18H18BrNO/c1-14(9-10-15-5-4-7-17(19)13-15)21-18-8-3-2-6-16(18)11-12-20/h2-8,13-14H,9-11H2,1H3
InChIKeyXDUDSRZZMGJMOP-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

Analyze 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(4-bromophenyl)butan-2-yloxy]phenyl]acetonitrile
CID 54381706
1-(3-bromophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]methanamine
CID 61058373
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
1-(bromomethyl)-2-pentan-2-yloxybenzene
CID 107896126
dichloroplatinum;2-[2-(difluoromethoxy)phenyl]acetonitrile
CID 159199429
4-[3-(bromomethyl)phenyl]-2-methylbutanenitrile
CID 22615993
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-(3-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261796
2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The IUPAC name of 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile (CID 54464314) is 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile is CC(CCc1cccc(Br)c1)Oc1ccccc1CC#N.
What is the InChIKey of 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
The InChIKey is XDUDSRZZMGJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-14(9-10-15-5-4-7-17(19)13-15)21-18-8-3-2-6-16(18)11-12-20/h2-8,13-14H,9-11H2,1H3.
What are the key properties of 2-[2-[4-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile?
2-[2-[4-(3-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-(3-bromophenyl)butan-2-yloxy]phenyl]acetonitrile is sourced from PubChem (CID 54464314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).