1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol

C13H29N3O — CID 81464324

IUPAC1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H29N3O/c1-5-6-14-7-12(17)9-16-8-11(2)13(10-16)15(3)4/h11-14,17H,5-10H2,1-4H3
InChIKeyJRIDPVIOERVRLD-UHFFFAOYSA-N
MW243.39 g/mol
LogP0.23
Rot. Bonds7

About 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol

1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol (PubChem CID 81464324) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol
PubChem CID81464324
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H29N3O/c1-5-6-14-7-12(17)9-16-8-11(2)13(10-16)15(3)4/h11-14,17H,5-10H2,1-4H3
InChIKeyJRIDPVIOERVRLD-UHFFFAOYSA-N
XLogP0.23
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol (CID 81464324) is 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol is CCCNCC(O)CN1CC(C)C(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol?
The InChIKey is JRIDPVIOERVRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-5-6-14-7-12(17)9-16-8-11(2)13(10-16)15(3)4/h11-14,17H,5-10H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol?
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol has a molecular weight of 243.39 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 81464324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).