3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol

C13H18ClNO — CID 114800587

IUPAC3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C13H18ClNO/c14-6-4-11-5-7-15(9-11)10-12-2-1-3-13(16)8-12/h1-3,8,11,16H,4-7,9-10H2
InChIKeyIANKNFVPYKVMDX-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.84
Rot. Bonds4

About 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol

3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 114800587) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID114800587
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(CCCl)C2)c1
InChIInChI=1S/C13H18ClNO/c14-6-4-11-5-7-15(9-11)10-12-2-1-3-13(16)8-12/h1-3,8,11,16H,4-7,9-10H2
InChIKeyIANKNFVPYKVMDX-UHFFFAOYSA-N
XLogP2.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
3-[(3-aminopyrrolidin-1-yl)methyl]phenol
CID 22966382
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668
3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
CID 102960125
2-hydroxy-N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95208561
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenol
CID 82980094
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
N-[2-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]ethyl]ethanesulfonamide
CID 95212770
4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
CID 123562448
1-benzyl-3-propylpyrrolidine
CID 12648211

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol (CID 114800587) is 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol is Oc1cccc(CN2CCC(CCCl)C2)c1.
What is the InChIKey of 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is IANKNFVPYKVMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-6-4-11-5-7-15(9-11)10-12-2-1-3-13(16)8-12/h1-3,8,11,16H,4-7,9-10H2.
What are the key properties of 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol?
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 239.75 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 114800587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).