N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

C16H25ClN2O — CID 103535818

IUPACN-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOC1CCN(c2cccc(Cl)c2CNCC(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-12(2)9-18-10-14-15(17)5-4-6-16(14)19-8-7-13(11-19)20-3/h4-6,12-13,18H,7-11H2,1-3H3
InChIKeyAUQDIULULXBLIE-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.31
Rot. Bonds6

About N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine

N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 103535818) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID103535818
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOC1CCN(c2cccc(Cl)c2CNCC(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-12(2)9-18-10-14-15(17)5-4-6-16(14)19-8-7-13(11-19)20-3/h4-6,12-13,18H,7-11H2,1-3H3
InChIKeyAUQDIULULXBLIE-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 103535818) is N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is COC1CCN(c2cccc(Cl)c2CNCC(C)C)C1.
What is the InChIKey of N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is AUQDIULULXBLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(2)9-18-10-14-15(17)5-4-6-16(14)19-8-7-13(11-19)20-3/h4-6,12-13,18H,7-11H2,1-3H3.
What are the key properties of N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-chloro-6-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 296.84 g/mol, XLogP of 3.31, 6 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-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103535818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).