2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile

C19H19BrN2O — CID 77224723

IUPAC2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile
SMILESN#CCC1CC(OCc2ccccc2)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O/c20-16-6-8-17(9-7-16)22-13-19(12-18(22)10-11-21)23-14-15-4-2-1-3-5-15/h1-9,18-19H,10,12-14H2
InChIKeyQVQUIWVRQITMCE-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile

2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile (PubChem CID 77224723) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile
PubChem CID77224723
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile
SMILESN#CCC1CC(OCc2ccccc2)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O/c20-16-6-8-17(9-7-16)22-13-19(12-18(22)10-11-21)23-14-15-4-2-1-3-5-15/h1-9,18-19H,10,12-14H2
InChIKeyQVQUIWVRQITMCE-UHFFFAOYSA-N
XLogP4.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromophenyl)azetidin-2-yl]acetonitrile
CID 170627224
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
2-[4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
CID 77224705
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
CID 77224637
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
5-bromo-2-phenylmethoxy-2,3-dihydro-1H-indene
CID 129278102
(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
(5R,6aR)-3-bromo-5-phenylmethoxy-4,5,6,6a-tetrahydro-2H-cyclopenta[d][1,2]oxazole
CID 123759738
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile (CID 77224723) is 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile is N#CCC1CC(OCc2ccccc2)CN1c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile?
The InChIKey is QVQUIWVRQITMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O/c20-16-6-8-17(9-7-16)22-13-19(12-18(22)10-11-21)23-14-15-4-2-1-3-5-15/h1-9,18-19H,10,12-14H2.
What are the key properties of 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile?
2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile has a molecular weight of 371.28 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-4-phenylmethoxypyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 77224723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).