2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol

C13H27NO2 — CID 64802124

IUPAC2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol
SMILESCNC(CO)(COCCCC(C)C)C1CC1
InChIInChI=1S/C13H27NO2/c1-11(2)5-4-8-16-10-13(9-15,14-3)12-6-7-12/h11-12,14-15H,4-10H2,1-3H3
InChIKeyPDKYZUNXBFUQPB-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.80
Rot. Bonds9

About 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol

2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol (PubChem CID 64802124) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol
PubChem CID64802124
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol
SMILESCNC(CO)(COCCCC(C)C)C1CC1
InChIInChI=1S/C13H27NO2/c1-11(2)5-4-8-16-10-13(9-15,14-3)12-6-7-12/h11-12,14-15H,4-10H2,1-3H3
InChIKeyPDKYZUNXBFUQPB-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol (CID 64802124) is 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol is CNC(CO)(COCCCC(C)C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol?
The InChIKey is PDKYZUNXBFUQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(2)5-4-8-16-10-13(9-15,14-3)12-6-7-12/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol?
2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol has a molecular weight of 229.36 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-(4-methylpentoxy)propan-1-ol is sourced from PubChem (CID 64802124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).