[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

C14H21ClN2O — CID 113276578

IUPAC[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESNCc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C14H21ClN2O/c15-13-5-3-6-14(12(13)11-16)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-11,16H2
InChIKeyZPGKGGKQLFLHJS-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.66
Rot. Bonds6

About [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (PubChem CID 113276578) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
PubChem CID113276578
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESNCc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C14H21ClN2O/c15-13-5-3-6-14(12(13)11-16)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-11,16H2
InChIKeyZPGKGGKQLFLHJS-UHFFFAOYSA-N
XLogP2.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 114322152
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 114319064
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
[2-chloro-6-(2-methoxyethoxy)phenyl]methanamine
CID 28965931
[2-chloro-6-(2-cyclopropylethoxy)phenyl]methanamine
CID 114318452
N-[[2-chloro-6-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 114319127
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
CID 114318568
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-[2-(aminomethyl)-3-chlorophenoxy]-N,N-diethylethanamine
CID 62501610
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The IUPAC name of [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (CID 113276578) is [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The canonical SMILES for [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is NCc1c(Cl)cccc1OCCCN1CCCC1.
What is the InChIKey of [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The InChIKey is ZPGKGGKQLFLHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c15-13-5-3-6-14(12(13)11-16)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-11,16H2.
What are the key properties of [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine has a molecular weight of 268.79 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is sourced from PubChem (CID 113276578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).