4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol

C17H18ClNO — CID 82985685

IUPAC4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C17H18ClNO/c18-16-6-7-17(20)15(10-16)12-19-9-8-14(11-19)13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2
InChIKeyHPSONNRQLZNKMA-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.04
Rot. Bonds3

About 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol

4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82985685) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
PubChem CID82985685
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C17H18ClNO/c18-16-6-7-17(20)15(10-16)12-19-9-8-14(11-19)13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2
InChIKeyHPSONNRQLZNKMA-UHFFFAOYSA-N
XLogP4.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 55167509
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
2-[(4-phenylpiperidin-1-yl)methyl]-4-pyridin-2-ylphenol
CID 135906345
4-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725305
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
CID 63862971
[2-fluoro-5-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 107878368
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol (CID 82985685) is 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol is Oc1ccc(Cl)cc1CN1CCC(c2ccccc2)C1.
What is the InChIKey of 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is HPSONNRQLZNKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-16-6-7-17(20)15(10-16)12-19-9-8-14(11-19)13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2.
What are the key properties of 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol?
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 287.79 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82985685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).