2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol

C29H36N2O2 — CID 19974869

IUPAC2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1cc(C)c(C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O2/c1-20-16-25(26(33-3)17-21(20)2)19-30-28-24(14-15-32)18-31-29(28)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-17,24,27-32H,14-15,18-19H2,1-3H3
InChIKeyKOOMZJWTJMMWFL-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.57
Rot. Bonds9

About 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol (PubChem CID 19974869) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol
PubChem CID19974869
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1cc(C)c(C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H36N2O2/c1-20-16-25(26(33-3)17-21(20)2)19-30-28-24(14-15-32)18-31-29(28)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-17,24,27-32H,14-15,18-19H2,1-3H3
InChIKeyKOOMZJWTJMMWFL-UHFFFAOYSA-N
XLogP4.57
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974854
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
CID 19974855
2-[5-benzhydryl-4-[(2-chlorophenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974908
2-[5-benzhydryl-4-(2,4,5-trimethoxy-N-methylanilino)pyrrolidin-3-yl]ethanol
CID 67742649
2-benzhydryl-N-[(5-butan-2-yl-2-methoxyphenyl)methyl]-4-propylpiperidin-3-amine
CID 11648750
2-[4-[(2-methoxy-5-nitrophenyl)methylamino]-5-phenylpyrrolidin-3-yl]ethanol
CID 19974918
2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol
CID 54136081
4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
CID 70201126
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 67820435
N-[(2-methoxy-4,5-dimethylphenyl)methyl]cyclobutanamine
CID 82493922
N'-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methyl-1-phenylethane-1,2-diamine
CID 67643101
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol (CID 19974869) is 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol is COc1cc(C)c(C)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
The InChIKey is KOOMZJWTJMMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-20-16-25(26(33-3)17-21(20)2)19-30-28-24(14-15-32)18-31-29(28)27(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,16-17,24,27-32H,14-15,18-19H2,1-3H3.
What are the key properties of 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol has a molecular weight of 444.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 19974869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).