[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol

C17H26ClNO2 — CID 172620464

IUPAC[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)OCC1CN(CCc2cccc(Cl)c2)CC1CO
InChIInChI=1S/C17H26ClNO2/c1-13(2)21-12-16-10-19(9-15(16)11-20)7-6-14-4-3-5-17(18)8-14/h3-5,8,13,15-16,20H,6-7,9-12H2,1-2H3
InChIKeyUMKMAVYADCNRGI-UHFFFAOYSA-N
MW311.85 g/mol
LogP2.85
Rot. Bonds7

About [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol

[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol (PubChem CID 172620464) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
PubChem CID172620464
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
SMILESCC(C)OCC1CN(CCc2cccc(Cl)c2)CC1CO
InChIInChI=1S/C17H26ClNO2/c1-13(2)21-12-16-10-19(9-15(16)11-20)7-6-14-4-3-5-17(18)8-14/h3-5,8,13,15-16,20H,6-7,9-12H2,1-2H3
InChIKeyUMKMAVYADCNRGI-UHFFFAOYSA-N
XLogP2.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
CID 174252430
1-[2-(3-chlorophenyl)ethyl]-3-(methoxymethyl)-4-methylpyrrolidine
CID 174251789
[4-[2-(3-chlorophenyl)ethyl]piperazin-2-yl]methanol
CID 83730119
[1-[2-(3-chlorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanol;yttrium
CID 172620619
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
1-(3-chlorophenyl)-4-propan-2-yloxybutan-2-ol
CID 115000273
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
4-[2-(3-chlorophenyl)ethyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110608445
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
1-[2-(3-chlorophenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 164906466

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol (CID 172620464) is [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol is CC(C)OCC1CN(CCc2cccc(Cl)c2)CC1CO.
What is the InChIKey of [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol?
The InChIKey is UMKMAVYADCNRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-13(2)21-12-16-10-19(9-15(16)11-20)7-6-14-4-3-5-17(18)8-14/h3-5,8,13,15-16,20H,6-7,9-12H2,1-2H3.
What are the key properties of [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol?
[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol has a molecular weight of 311.85 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 172620464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).