2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine

C29H41ClN2O — CID 143480666

IUPAC2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(CC2CCOC2)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H23NO.C9H12.C8H6ClN/c1-10(2)12-3-5-13(8-12)7-11-4-6-14-9-11;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,3-9H2,1-2H3;4-7H,3H2,1-2H3;2-4H,1H3
InChIKeyWXTRCTDXHFCVFQ-UHFFFAOYSA-N
MW469.11 g/mol
LogP7.08
Rot. Bonds4

About 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine

2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine (PubChem CID 143480666) has the molecular formula C29H41ClN2O and a molecular weight of 469.11 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
PubChem CID143480666
Molecular FormulaC29H41ClN2O
Molecular Weight469.11 g/mol
Exact Mass468.29
IUPAC Name2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(CC2CCOC2)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H23NO.C9H12.C8H6ClN/c1-10(2)12-3-5-13(8-12)7-11-4-6-14-9-11;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,3-9H2,1-2H3;4-7H,3H2,1-2H3;2-4H,1H3
InChIKeyWXTRCTDXHFCVFQ-UHFFFAOYSA-N
XLogP7.08
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.11
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine (CID 143480666) is 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine is CC(C)C1CCN(CC2CCOC2)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine?
The InChIKey is WXTRCTDXHFCVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C9H12.C8H6ClN/c1-10(2)12-3-5-13(8-12)7-11-4-6-14-9-11;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h10-12H,3-9H2,1-2H3;4-7H,3H2,1-2H3;2-4H,1H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine?
2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine has a molecular weight of 469.11 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 143480666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).