3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile

C18H23ClN2O2 — CID 172620330

IUPAC3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
SMILESC=COCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C
InChIInChI=1S/C18H23ClN2O2/c1-4-23-11-16-10-21(9-12(16)2)13(3)18(22)15-5-14(8-20)6-17(19)7-15/h4-7,12-13,16,18,22H,1,9-11H2,2-3H3
InChIKeyMJAKWOSKWIRBBV-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.36
Rot. Bonds6

About 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile

3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile (PubChem CID 172620330) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
PubChem CID172620330
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
SMILESC=COCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C
InChIInChI=1S/C18H23ClN2O2/c1-4-23-11-16-10-21(9-12(16)2)13(3)18(22)15-5-14(8-20)6-17(19)7-15/h4-7,12-13,16,18,22H,1,9-11H2,2-3H3
InChIKeyMJAKWOSKWIRBBV-UHFFFAOYSA-N
XLogP3.36
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
CID 170958113
3-chloro-5-[(2S)-1-hydroxy-3-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
CID 172620340
3-chloro-5-[(2R)-2-[(3S,4S)-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]propyl]benzonitrile
CID 172620644
3-chloro-5-[1-hydroxy-3-(3-methylpyrrolidin-1-yl)propan-2-yl]benzonitrile
CID 170958049
methyl 2-(3-chloro-5-cyanophenyl)-3-(3-methylpyrrolidin-1-yl)propanoate
CID 170958300
3-[(1S)-1-amino-2-methoxyethyl]-5-chlorobenzonitrile
CID 131150462
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855951
3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
CID 131062688
3-chloro-5-ethylbenzonitrile
CID 89040828
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-chloro-5-[4-ethyl-5-(hydroxymethyl)-2-propan-2-ylpyrazol-3-yl]oxybenzonitrile
CID 58907201

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile (CID 172620330) is 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile is C=COCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C.
What is the InChIKey of 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile?
The InChIKey is MJAKWOSKWIRBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-4-23-11-16-10-21(9-12(16)2)13(3)18(22)15-5-14(8-20)6-17(19)7-15/h4-7,12-13,16,18,22H,1,9-11H2,2-3H3.
What are the key properties of 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile?
3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile has a molecular weight of 334.85 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile is sourced from PubChem (CID 172620330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).