N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

C16H25ClN2O — CID 114319064

IUPACN-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C16H25ClN2O/c1-2-18-13-14-15(17)7-5-8-16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyYJCGTYGORIGMCW-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.31
Rot. Bonds8

About N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (PubChem CID 114319064) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
PubChem CID114319064
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1OCCCN1CCCC1
InChIInChI=1S/C16H25ClN2O/c1-2-18-13-14-15(17)7-5-8-16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyYJCGTYGORIGMCW-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.31
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

N-[[2-chloro-6-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 114319127
[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 113276578
1-[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 114322152
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114319012
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 114318958
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
N-[[2-chloro-6-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 114318919
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]ethanamine
CID 114318997
N-[[2-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]ethanamine
CID 39313180
3-[3-chloro-2-(ethylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 114318944
N-[[2-chloro-6-(2-chlorophenoxy)phenyl]methyl]ethanamine
CID 43282972

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (CID 114319064) is N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is CCNCc1c(Cl)cccc1OCCCN1CCCC1.
What is the InChIKey of N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The InChIKey is YJCGTYGORIGMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-2-18-13-14-15(17)7-5-8-16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3.
What are the key properties of N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine has a molecular weight of 296.84 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 114319064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).