4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine

C22H28N2O3 — CID 90786989

IUPAC4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine
SMILESCCC=NO.N#CCC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H21NO2.C3H7NO/c20-12-11-19(15-21-13-17-7-3-1-4-8-17)16-22-14-18-9-5-2-6-10-18;1-2-3-4-5/h1-10,19H,11,13-16H2;3,5H,2H2,1H3
InChIKeyBTCPSJKFBRYECA-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.81
Rot. Bonds10

About 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine

4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine (PubChem CID 90786989) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine.

Molecular Properties

Compound Name4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine
PubChem CID90786989
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine
SMILESCCC=NO.N#CCC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H21NO2.C3H7NO/c20-12-11-19(15-21-13-17-7-3-1-4-8-17)16-22-14-18-9-5-2-6-10-18;1-2-3-4-5/h1-10,19H,11,13-16H2;3,5H,2H2,1H3
InChIKeyBTCPSJKFBRYECA-UHFFFAOYSA-N
XLogP4.81
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine?
The IUPAC name of 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine (CID 90786989) is 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine.
What is the SMILES notation for 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine?
The canonical SMILES for 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine is CCC=NO.N#CCC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine?
The InChIKey is BTCPSJKFBRYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.C3H7NO/c20-12-11-19(15-21-13-17-7-3-1-4-8-17)16-22-14-18-9-5-2-6-10-18;1-2-3-4-5/h1-10,19H,11,13-16H2;3,5H,2H2,1H3.
What are the key properties of 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine?
4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine has a molecular weight of 368.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine is sourced from PubChem (CID 90786989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).