N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine

C26H38N2O4 — CID 18914019

IUPACN,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CNC2CCN(Cc3ccc(OCC)c(OCC)c3)C2)cc1OCC
InChIInChI=1S/C26H38N2O4/c1-5-29-23-11-9-20(15-25(23)31-7-3)17-27-22-13-14-28(19-22)18-21-10-12-24(30-6-2)26(16-21)32-8-4/h9-12,15-16,22,27H,5-8,13-14,17-19H2,1-4H3
InChIKeyXEMDAQUDGQLDGQ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.65
Rot. Bonds13

About N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine

N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 18914019) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID18914019
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC NameN,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCCOc1ccc(CNC2CCN(Cc3ccc(OCC)c(OCC)c3)C2)cc1OCC
InChIInChI=1S/C26H38N2O4/c1-5-29-23-11-9-20(15-25(23)31-7-3)17-27-22-13-14-28(19-22)18-21-10-12-24(30-6-2)26(16-21)32-8-4/h9-12,15-16,22,27H,5-8,13-14,17-19H2,1-4H3
InChIKeyXEMDAQUDGQLDGQ-UHFFFAOYSA-N
XLogP4.65
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834084
1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086
N-[[4-[(E)-but-2-enoxy]-3-ethoxyphenyl]methyl]cyclopropanamine
CID 60881654
N-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 119106703
1-cyclopropyl-N-[[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-amine
CID 119106660
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209
N-[[4-(cyclopropylmethoxymethoxy)-3-ethoxyphenyl]methyl]cyclopropanamine
CID 106929132
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
N-[[3-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471427

Frequently Asked Questions

What is the IUPAC name of N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine (CID 18914019) is N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine is CCOc1ccc(CNC2CCN(Cc3ccc(OCC)c(OCC)c3)C2)cc1OCC.
What is the InChIKey of N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is XEMDAQUDGQLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-5-29-23-11-9-20(15-25(23)31-7-3)17-27-22-13-14-28(19-22)18-21-10-12-24(30-6-2)26(16-21)32-8-4/h9-12,15-16,22,27H,5-8,13-14,17-19H2,1-4H3.
What are the key properties of N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine?
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 442.60 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 18914019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).