3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile

C19H27ClN2O2 — CID 170958113

IUPAC3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
SMILESCC(C)OCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C
InChIInChI=1S/C19H27ClN2O2/c1-12(2)24-11-17-10-22(9-13(17)3)14(4)19(23)16-5-15(8-21)6-18(20)7-16/h5-7,12-14,17,19,23H,9-11H2,1-4H3
InChIKeyRCLQUPOUEVIEFF-UHFFFAOYSA-N
MW350.89 g/mol
LogP3.63
Rot. Bonds6

About 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile

3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile (PubChem CID 170958113) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
PubChem CID170958113
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile
SMILESCC(C)OCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C
InChIInChI=1S/C19H27ClN2O2/c1-12(2)24-11-17-10-22(9-13(17)3)14(4)19(23)16-5-15(8-21)6-18(20)7-16/h5-7,12-14,17,19,23H,9-11H2,1-4H3
InChIKeyRCLQUPOUEVIEFF-UHFFFAOYSA-N
XLogP3.63
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[2-[3-(ethenoxymethyl)-4-methylpyrrolidin-1-yl]-1-hydroxypropyl]benzonitrile
CID 172620330
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-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
CID 172620464
3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
CID 131062688
(1S,2R)-2-amino-1-(3,5-dichlorophenyl)propan-1-ol
CID 93304578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile (CID 170958113) is 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile is CC(C)OCC1CN(C(C)C(O)c2cc(Cl)cc(C#N)c2)CC1C.
What is the InChIKey of 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile?
The InChIKey is RCLQUPOUEVIEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-12(2)24-11-17-10-22(9-13(17)3)14(4)19(23)16-5-15(8-21)6-18(20)7-16/h5-7,12-14,17,19,23H,9-11H2,1-4H3.
What are the key properties of 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile?
3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile has a molecular weight of 350.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-hydroxy-2-[3-methyl-4-(propan-2-yloxymethyl)pyrrolidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 170958113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).