2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol

C13H19ClN2O2 — CID 117430067

IUPAC2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol
SMILESCOc1cc(Cl)c(O)c(C2CC(CN)CN2C)c1
InChIInChI=1S/C13H19ClN2O2/c1-16-7-8(6-15)3-12(16)10-4-9(18-2)5-11(14)13(10)17/h4-5,8,12,17H,3,6-7,15H2,1-2H3
InChIKeyFFYGCHHUQDVQLJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.01
Rot. Bonds3

About 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol

2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol (PubChem CID 117430067) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol
PubChem CID117430067
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol
SMILESCOc1cc(Cl)c(O)c(C2CC(CN)CN2C)c1
InChIInChI=1S/C13H19ClN2O2/c1-16-7-8(6-15)3-12(16)10-4-9(18-2)5-11(14)13(10)17/h4-5,8,12,17H,3,6-7,15H2,1-2H3
InChIKeyFFYGCHHUQDVQLJ-UHFFFAOYSA-N
XLogP2.01
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chlorophenol
CID 117354250
[5-(3,5-dimethoxy-2-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117415847
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
[5-(5-chloro-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117406206
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497916
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4,6-difluorophenol
CID 117357605
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4-fluoro-5-methoxyphenol
CID 117389235
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-dimethoxyphenol
CID 117420119

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol?
The IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol (CID 117430067) is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol?
The canonical SMILES for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol is COc1cc(Cl)c(O)c(C2CC(CN)CN2C)c1.
What is the InChIKey of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol?
The InChIKey is FFYGCHHUQDVQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-16-7-8(6-15)3-12(16)10-4-9(18-2)5-11(14)13(10)17/h4-5,8,12,17H,3,6-7,15H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol?
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol has a molecular weight of 270.76 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-4-methoxyphenol is sourced from PubChem (CID 117430067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).