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

C22H28N2O — CID 11450539

IUPAC(3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine
SMILESc1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIInChI=1S/C22H28N2O/c1-2-6-18(7-3-1)22-9-5-4-8-19(22)17-24(21-10-13-23-16-21)20-11-14-25-15-12-20/h1-9,20-21,23H,10-17H2/t21-/m0/s1
InChIKeyKAVHHDMCLXFYPS-NRFANRHFSA-N
MW336.48 g/mol
LogP3.70
Rot. Bonds5

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

(3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 11450539) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine
PubChem CID11450539
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine
SMILESc1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1
InChIInChI=1S/C22H28N2O/c1-2-6-18(7-3-1)22-9-5-4-8-19(22)17-24(21-10-13-23-16-21)20-11-14-25-15-12-20/h1-9,20-21,23H,10-17H2/t21-/m0/s1
InChIKeyKAVHHDMCLXFYPS-NRFANRHFSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine (CID 11450539) is (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine is c1ccc(-c2ccccc2CN(C2CCOCC2)[C@H]2CCNC2)cc1.
What is the InChIKey of (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is KAVHHDMCLXFYPS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-6-18(7-3-1)22-9-5-4-8-19(22)17-24(21-10-13-23-16-21)20-11-14-25-15-12-20/h1-9,20-21,23H,10-17H2/t21-/m0/s1.
What are the key properties of (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine?
(3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 336.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(oxan-4-yl)-N-[(2-phenylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 11450539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).