(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine

C28H34N2O — CID 67820435

IUPAC(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1CCN[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O/c1-20(2)23-14-15-26(31-3)24(18-23)19-30-25-16-17-29-28(25)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,20,25,27-30H,16-17,19H2,1-3H3/t25-,28+/m0/s1
InChIKeyNKZWGFBUUMOOAB-LBNVMWSVSA-N
MW414.59 g/mol
LogP5.47
Rot. Bonds8

About (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine

(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine (PubChem CID 67820435) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
PubChem CID67820435
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(C(C)C)cc1CN[C@H]1CCN[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N2O/c1-20(2)23-14-15-26(31-3)24(18-23)19-30-25-16-17-29-28(25)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,20,25,27-30H,16-17,19H2,1-3H3/t25-,28+/m0/s1
InChIKeyNKZWGFBUUMOOAB-LBNVMWSVSA-N
XLogP5.47
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974854
2-benzhydryl-N-[(5-butan-2-yl-2-methoxyphenyl)methyl]-4-propylpiperidin-3-amine
CID 11648750
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
3-benzhydryl-N-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 69056336
methyl 2-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]propanoate
CID 57320821
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 57320485
(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
CID 11501378
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 134532465
(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 70116486
(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
CID 67802463

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine (CID 67820435) is (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine is COc1ccc(C(C)C)cc1CN[C@H]1CCN[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is NKZWGFBUUMOOAB-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H34N2O/c1-20(2)23-14-15-26(31-3)24(18-23)19-30-25-16-17-29-28(25)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,18,20,25,27-30H,16-17,19H2,1-3H3/t25-,28+/m0/s1.
What are the key properties of (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine?
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 414.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 67820435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).