N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

C17H26N2O — CID 127051504

IUPACN-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESCc1ccccc1CN(C1CCOCC1)C1CCNC1
InChIInChI=1S/C17H26N2O/c1-14-4-2-3-5-15(14)13-19(17-6-9-18-12-17)16-7-10-20-11-8-16/h2-5,16-18H,6-13H2,1H3
InChIKeyWMWARSGGACJLII-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.34
Rot. Bonds4

About N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 127051504) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID127051504
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC NameN-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESCc1ccccc1CN(C1CCOCC1)C1CCNC1
InChIInChI=1S/C17H26N2O/c1-14-4-2-3-5-15(14)13-19(17-6-9-18-12-17)16-7-10-20-11-8-16/h2-5,16-18H,6-13H2,1H3
InChIKeyWMWARSGGACJLII-UHFFFAOYSA-N
XLogP2.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (CID 127051504) is N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is Cc1ccccc1CN(C1CCOCC1)C1CCNC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is WMWARSGGACJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-4-2-3-5-15(14)13-19(17-6-9-18-12-17)16-7-10-20-11-8-16/h2-5,16-18H,6-13H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 274.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 127051504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).