N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine

C29H36N2O — CID 10526569

IUPACN-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O/c1-4-12-25(13-5-1)14-10-20-30-24-28-19-11-21-31(28)22-23-32-29(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,12-13,15-18,28-30H,10-11,14,19-24H2/t28-/m1/s1
InChIKeyGHAOQDNUNJNCCJ-MUUNZHRXSA-N
MW428.62 g/mol
LogP5.48
Rot. Bonds12

About N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine

N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine (PubChem CID 10526569) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
PubChem CID10526569
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC NameN-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O/c1-4-12-25(13-5-1)14-10-20-30-24-28-19-11-21-31(28)22-23-32-29(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,12-13,15-18,28-30H,10-11,14,19-24H2/t28-/m1/s1
InChIKeyGHAOQDNUNJNCCJ-MUUNZHRXSA-N
XLogP5.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.48
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 N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine (CID 10526569) is N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine is c1ccc(CCCNC[C@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
The InChIKey is GHAOQDNUNJNCCJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H36N2O/c1-4-12-25(13-5-1)14-10-20-30-24-28-19-11-21-31(28)22-23-32-29(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-9,12-13,15-18,28-30H,10-11,14,19-24H2/t28-/m1/s1.
What are the key properties of N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine?
N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine has a molecular weight of 428.62 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(2-benzhydryloxyethyl)pyrrolidin-2-yl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 10526569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).