4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine

C13H28N2O2 — CID 103539930

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
SMILESCCCNCCCCN1CC(OC)C(OC)C1
InChIInChI=1S/C13H28N2O2/c1-4-7-14-8-5-6-9-15-10-12(16-2)13(11-15)17-3/h12-14H,4-11H2,1-3H3
InChIKeyAAEPPHJDGMKRBL-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.11
Rot. Bonds9

About 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine

4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine (PubChem CID 103539930) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
PubChem CID103539930
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
SMILESCCCNCCCCN1CC(OC)C(OC)C1
InChIInChI=1S/C13H28N2O2/c1-4-7-14-8-5-6-9-15-10-12(16-2)13(11-15)17-3/h12-14H,4-11H2,1-3H3
InChIKeyAAEPPHJDGMKRBL-UHFFFAOYSA-N
XLogP1.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)butan-1-amine
CID 103540134
4-(3-methoxy-4-methylpiperidin-1-yl)-N-propylbutan-1-amine
CID 102968026
9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
CID 103541661
4-piperidin-1-yl-N-propylbutan-1-amine
CID 62425057
5-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 103540839
3,4-dimethoxy-N-methyl-N-[3-(propylamino)propyl]pyrrolidine-1-sulfonamide
CID 103541529
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
5-(3,4-dimethoxypyrrolidin-1-yl)-2-ethyl-2-(propylamino)pentanenitrile
CID 106804079
3-[3-(methoxymethyl)pyrrolidin-1-yl]-N-propylpropan-1-amine
CID 64570290
4-(3-propoxypiperidin-1-yl)-N-propylbutan-1-amine
CID 62411709
5-morpholin-4-yl-N-propylpentan-1-amine
CID 62437718
N-[2-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-2-methylpropan-1-amine
CID 103539875

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine (CID 103539930) is 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine is CCCNCCCCN1CC(OC)C(OC)C1.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine?
The InChIKey is AAEPPHJDGMKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-4-7-14-8-5-6-9-15-10-12(16-2)13(11-15)17-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine?
4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine has a molecular weight of 244.38 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 103539930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).