N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine

C16H26N2O — CID 112514852

IUPACN-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine
SMILESCNCCC1CCN(c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C16H26N2O/c1-13(2)19-16-6-4-15(5-7-16)18-11-9-14(12-18)8-10-17-3/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyNQYNEOBABQTJJH-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.91
Rot. Bonds6

About N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine

N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine (PubChem CID 112514852) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine
PubChem CID112514852
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine
SMILESCNCCC1CCN(c2ccc(OC(C)C)cc2)C1
InChIInChI=1S/C16H26N2O/c1-13(2)19-16-6-4-15(5-7-16)18-11-9-14(12-18)8-10-17-3/h4-7,13-14,17H,8-12H2,1-3H3
InChIKeyNQYNEOBABQTJJH-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine (CID 112514852) is N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine is CNCCC1CCN(c2ccc(OC(C)C)cc2)C1.
What is the InChIKey of N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is NQYNEOBABQTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)19-16-6-4-15(5-7-16)18-11-9-14(12-18)8-10-17-3/h4-7,13-14,17H,8-12H2,1-3H3.
What are the key properties of N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine?
N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 262.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 112514852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).