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

C13H19ClN2O — CID 55167509

IUPAC4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
SMILESCNCC1CCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C13H19ClN2O/c1-15-7-10-4-5-16(8-10)9-11-6-12(14)2-3-13(11)17/h2-3,6,10,15,17H,4-5,7-9H2,1H3
InChIKeyXDRHLWNEIBFTOO-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.09
Rot. Bonds4

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

4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 55167509) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
PubChem CID55167509
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
SMILESCNCC1CCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C13H19ClN2O/c1-15-7-10-4-5-16(8-10)9-11-6-12(14)2-3-13(11)17/h2-3,6,10,15,17H,4-5,7-9H2,1H3
InChIKeyXDRHLWNEIBFTOO-UHFFFAOYSA-N
XLogP2.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 63263503
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922028
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
4-methoxy-2-[[3-(methylaminomethyl)piperidin-1-yl]methyl]phenol
CID 61205073
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
1-[1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55081380
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63267587
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol (CID 55167509) is 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol is CNCC1CCN(Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is XDRHLWNEIBFTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-15-7-10-4-5-16(8-10)9-11-6-12(14)2-3-13(11)17/h2-3,6,10,15,17H,4-5,7-9H2,1H3.
What are the key properties of 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol?
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 254.76 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 55167509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).