4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine

C13H28N2O3 — CID 103540134

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCN1CC(OC)C(OC)C1
InChIInChI=1S/C13H28N2O3/c1-16-9-7-14-6-4-5-8-15-10-12(17-2)13(11-15)18-3/h12-14H,4-11H2,1-3H3
InChIKeyITLFBVRLNHHNKG-UHFFFAOYSA-N
MW260.38 g/mol
LogP0.35
Rot. Bonds10

About 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine

4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 103540134) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine
PubChem CID103540134
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCN1CC(OC)C(OC)C1
InChIInChI=1S/C13H28N2O3/c1-16-9-7-14-6-4-5-8-15-10-12(17-2)13(11-15)18-3/h12-14H,4-11H2,1-3H3
InChIKeyITLFBVRLNHHNKG-UHFFFAOYSA-N
XLogP0.35
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
CID 103539930
N-(2-methoxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-amine
CID 66371612
4-(azepan-1-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62568410
N,N'-bis(2-methoxyethyl)butane-1,4-diamine
CID 62568234
N-(2-methoxyethyl)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-amine
CID 55158579
N-(2-methoxyethyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanamine
CID 102963614
4-(3-methoxy-4-methylpiperidin-1-yl)-N-propylbutan-1-amine
CID 102968026
9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
CID 103541661
N-(2-methoxyethyl)-3-(4-propylpiperazin-1-yl)propan-1-amine
CID 62568582
4-(2,4-dimethylpiperazin-1-yl)-N-(2-methoxyethyl)butan-1-amine
CID 114087888
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
3-(4-ethylpiperidin-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62562042

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine (CID 103540134) is 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCN1CC(OC)C(OC)C1.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is ITLFBVRLNHHNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3/c1-16-9-7-14-6-4-5-8-15-10-12(17-2)13(11-15)18-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine?
4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 260.38 g/mol, XLogP of 0.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 103540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).