N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine

C17H27ClN2O — CID 83219563

IUPACN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCCC1CCC(C)N1c1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-4-15-7-5-13(2)20(15)17-8-6-14(11-16(17)18)12-19-9-10-21-3/h6,8,11,13,15,19H,4-5,7,9-10,12H2,1-3H3
InChIKeyNHUGQXGKGCRGKW-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds7

About N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 83219563) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID83219563
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCCC1CCC(C)N1c1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-4-15-7-5-13(2)20(15)17-8-6-14(11-16(17)18)12-19-9-10-21-3/h6,8,11,13,15,19H,4-5,7,9-10,12H2,1-3H3
InChIKeyNHUGQXGKGCRGKW-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 83218925
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine
CID 107084954
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81148385
2-chloro-N-(cyclopropylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]aniline
CID 81149933
N-[[3-chloro-4-(2-propylimidazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81145300
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 83219563) is N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine is CCC1CCC(C)N1c1ccc(CNCCOC)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is NHUGQXGKGCRGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-15-7-5-13(2)20(15)17-8-6-14(11-16(17)18)12-19-9-10-21-3/h6,8,11,13,15,19H,4-5,7,9-10,12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 310.87 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 83219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).