2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine

C31H40N2O — CID 155463956

IUPAC2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine
SMILESCc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc(CCN)cc2)c1C
InChIInChI=1S/C31H40N2O/c1-22-12-13-23(2)33(22)20-7-21-34-31-11-6-10-30(25(31)4)29-9-5-8-28(24(29)3)27-16-14-26(15-17-27)18-19-32/h5-6,8-11,14-17,22-23H,7,12-13,18-21,32H2,1-4H3/t22-,23-/m1/s1
InChIKeyUZKKERYNDCEVNH-DHIUTWEWSA-N
MW456.67 g/mol
LogP6.78
Rot. Bonds9

About 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine

2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine (PubChem CID 155463956) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine
PubChem CID155463956
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC Name2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine
SMILESCc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc(CCN)cc2)c1C
InChIInChI=1S/C31H40N2O/c1-22-12-13-23(2)33(22)20-7-21-34-31-11-6-10-30(25(31)4)29-9-5-8-28(24(29)3)27-16-14-26(15-17-27)18-19-32/h5-6,8-11,14-17,22-23H,7,12-13,18-21,32H2,1-4H3/t22-,23-/m1/s1
InChIKeyUZKKERYNDCEVNH-DHIUTWEWSA-N
XLogP6.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine?
The IUPAC name of 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine (CID 155463956) is 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine is Cc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc(CCN)cc2)c1C.
What is the InChIKey of 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine?
The InChIKey is UZKKERYNDCEVNH-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H40N2O/c1-22-12-13-23(2)33(22)20-7-21-34-31-11-6-10-30(25(31)4)29-9-5-8-28(24(29)3)27-16-14-26(15-17-27)18-19-32/h5-6,8-11,14-17,22-23H,7,12-13,18-21,32H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine?
2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine has a molecular weight of 456.67 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]ethanamine is sourced from PubChem (CID 155463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).