2-[bis(phenylmethoxy)boranylmethyl]butanenitrile

C19H22BNO2 — CID 140624057

IUPAC2-[bis(phenylmethoxy)boranylmethyl]butanenitrile
SMILESCCC(C#N)CB(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22BNO2/c1-2-17(14-21)13-20(22-15-18-9-5-3-6-10-18)23-16-19-11-7-4-8-12-19/h3-12,17H,2,13,15-16H2,1H3
InChIKeyRPIQSHMUZFSPKL-UHFFFAOYSA-N
MW307.20 g/mol
LogP4.46
Rot. Bonds9

About 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile

2-[bis(phenylmethoxy)boranylmethyl]butanenitrile (PubChem CID 140624057) has the molecular formula C19H22BNO2 and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile.

Molecular Properties

Compound Name2-[bis(phenylmethoxy)boranylmethyl]butanenitrile
PubChem CID140624057
Molecular FormulaC19H22BNO2
Molecular Weight307.20 g/mol
Exact Mass307.17
IUPAC Name2-[bis(phenylmethoxy)boranylmethyl]butanenitrile
SMILESCCC(C#N)CB(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22BNO2/c1-2-17(14-21)13-20(22-15-18-9-5-3-6-10-18)23-16-19-11-7-4-8-12-19/h3-12,17H,2,13,15-16H2,1H3
InChIKeyRPIQSHMUZFSPKL-UHFFFAOYSA-N
XLogP4.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-phenylmethoxyiminobutanenitrile
CID 118511405
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
(4R)-2-ethyl-4-phenylpentanenitrile
CID 58510500
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
5-phenylmethoxyimino-2-propylhexanenitrile
CID 140887382
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
(2S)-2-(benzylamino)-3-ethylpentanenitrile
CID 100926480
5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
CID 86224027
butan-2-yloxymethylbenzene;ethane
CID 161043537
(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
CID 15739741
methyl(1-phenylmethoxypropan-2-yl)cyanamide
CID 175240736
benzyl-[(1R,2R)-1-cyano-2-methylbutyl]azanium chloride
CID 10752468

Frequently Asked Questions

What is the IUPAC name of 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile?
The IUPAC name of 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile (CID 140624057) is 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile.
What is the SMILES notation for 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile?
The canonical SMILES for 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile is CCC(C#N)CB(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile?
The InChIKey is RPIQSHMUZFSPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO2/c1-2-17(14-21)13-20(22-15-18-9-5-3-6-10-18)23-16-19-11-7-4-8-12-19/h3-12,17H,2,13,15-16H2,1H3.
What are the key properties of 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile?
2-[bis(phenylmethoxy)boranylmethyl]butanenitrile has a molecular weight of 307.20 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phenylmethoxy)boranylmethyl]butanenitrile is sourced from PubChem (CID 140624057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).