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

C17H27ClN2 — CID 83218925

IUPACN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCC1CCC(C)N1c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2/c1-5-15-8-6-13(4)20(15)17-9-7-14(10-16(17)18)11-19-12(2)3/h7,9-10,12-13,15,19H,5-6,8,11H2,1-4H3
InChIKeyYUNAUEUEIWAONS-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.61
Rot. Bonds5

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

N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 83218925) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID83218925
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC NameN-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCC1CCC(C)N1c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2/c1-5-15-8-6-13(4)20(15)17-9-7-14(10-16(17)18)11-19-12(2)3/h7,9-10,12-13,15,19H,5-6,8,11H2,1-4H3
InChIKeyYUNAUEUEIWAONS-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-2-chlorophenyl]-2-ethyl-5-methylpyrrolidine
CID 107084954
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 83219563
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565
N-[[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 83221641
1-[4-(chloromethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
CID 83220397
N-[[4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 83219785
N-[[4-(2-ethylpyrrolidin-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 54885787
5-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzaldehyde
CID 114844521
1-[4-(bromomethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
CID 107084955
1-[2-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanol
CID 83220393
1-[4-(chloromethyl)phenyl]-2-ethyl-5-methylpyrrolidine
CID 83220626

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (CID 83218925) is N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is CCC1CCC(C)N1c1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is YUNAUEUEIWAONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-5-15-8-6-13(4)20(15)17-9-7-14(10-16(17)18)11-19-12(2)3/h7,9-10,12-13,15,19H,5-6,8,11H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 294.87 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 83218925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).