N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine

C16H26N2O2 — CID 62512758

IUPACN-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C16H26N2O2/c1-4-17-10-14-7-8-18(12-14)11-13-5-6-15(19-2)16(9-13)20-3/h5-6,9,14,17H,4,7-8,10-12H2,1-3H3
InChIKeyDBMGXGPFMRCXID-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.14
Rot. Bonds7

About N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine

N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 62512758) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
PubChem CID62512758
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C16H26N2O2/c1-4-17-10-14-7-8-18(12-14)11-13-5-6-15(19-2)16(9-13)20-3/h5-6,9,14,17H,4,7-8,10-12H2,1-3H3
InChIKeyDBMGXGPFMRCXID-UHFFFAOYSA-N
XLogP2.14
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 55083146
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855833
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
N-[[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 63363167
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263935
1-[1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 55168856
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83980735
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine (CID 62512758) is N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine is CCNCC1CCN(Cc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is DBMGXGPFMRCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-17-10-14-7-8-18(12-14)11-13-5-6-15(19-2)16(9-13)20-3/h5-6,9,14,17H,4,7-8,10-12H2,1-3H3.
What are the key properties of N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine?
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 62512758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).