2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol

C12H17ClN2O — CID 112554706

IUPAC2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C12H17ClN2O/c1-15-6-5-10(8-15)14-7-9-3-2-4-11(13)12(9)16/h2-4,10,14,16H,5-8H2,1H3
InChIKeyKQUSQGYUGUCHFX-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.84
Rot. Bonds3

About 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol

2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol (PubChem CID 112554706) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
PubChem CID112554706
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2cccc(Cl)c2O)C1
InChIInChI=1S/C12H17ClN2O/c1-15-6-5-10(8-15)14-7-9-3-2-4-11(13)12(9)16/h2-4,10,14,16H,5-8H2,1H3
InChIKeyKQUSQGYUGUCHFX-UHFFFAOYSA-N
XLogP1.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.84
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

N-[(2,3-dichlorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 61462296
2-chloro-6-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 115907050
N-[(2-chloro-3-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 112651913
N-[(3-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 115695883
2-chloro-6-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115908319
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 62975581
2-chloro-6-[[(3,4-dimethylcyclohexyl)amino]methyl]phenol
CID 112606932
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
2-chloro-6-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 103965690
2-chloro-6-[(oxolan-3-ylamino)methyl]phenol
CID 112554992
2-chloro-6-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 112553641

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol (CID 112554706) is 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol is CN1CCC(NCc2cccc(Cl)c2O)C1.
What is the InChIKey of 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol?
The InChIKey is KQUSQGYUGUCHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-15-6-5-10(8-15)14-7-9-3-2-4-11(13)12(9)16/h2-4,10,14,16H,5-8H2,1H3.
What are the key properties of 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol?
2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol has a molecular weight of 240.73 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol is sourced from PubChem (CID 112554706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).