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

C13H18ClNO — CID 82982483

IUPAC4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1CCCN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H18ClNO/c1-2-12-4-3-7-15(12)9-10-8-11(14)5-6-13(10)16/h5-6,8,12,16H,2-4,7,9H2,1H3
InChIKeyRKGRGHYJFRONKX-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.42
Rot. Bonds3

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

4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82982483) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
PubChem CID82982483
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol
SMILESCCC1CCCN1Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H18ClNO/c1-2-12-4-3-7-15(12)9-10-8-11(14)5-6-13(10)16/h5-6,8,12,16H,2-4,7,9H2,1H3
InChIKeyRKGRGHYJFRONKX-UHFFFAOYSA-N
XLogP3.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
2-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-chlorophenol
CID 63254307
4-chloro-2-[[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009626
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
4-chloro-3-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973735
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
3-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 42526692
2-[[(2R)-2-ethylpiperidin-1-yl]methyl]-4-pyridin-2-ylphenol
CID 135950417

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol (CID 82982483) is 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol is CCC1CCCN1Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is RKGRGHYJFRONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-12-4-3-7-15(12)9-10-8-11(14)5-6-13(10)16/h5-6,8,12,16H,2-4,7,9H2,1H3.
What are the key properties of 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol?
4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 239.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82982483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).