3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol

C13H24N2O — CID 115882829

IUPAC3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol
SMILESCC(C)(C)CN(CCCO)Cc1cc[nH]c1
InChIInChI=1S/C13H24N2O/c1-13(2,3)11-15(7-4-8-16)10-12-5-6-14-9-12/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyZQPKSMYRKXUMDI-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.25
Rot. Bonds6

About 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol

3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol (PubChem CID 115882829) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol
PubChem CID115882829
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol
SMILESCC(C)(C)CN(CCCO)Cc1cc[nH]c1
InChIInChI=1S/C13H24N2O/c1-13(2,3)11-15(7-4-8-16)10-12-5-6-14-9-12/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyZQPKSMYRKXUMDI-UHFFFAOYSA-N
XLogP2.25
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol?
The IUPAC name of 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol (CID 115882829) is 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol?
The canonical SMILES for 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol is CC(C)(C)CN(CCCO)Cc1cc[nH]c1.
What is the InChIKey of 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol?
The InChIKey is ZQPKSMYRKXUMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2,3)11-15(7-4-8-16)10-12-5-6-14-9-12/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol?
3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol has a molecular weight of 224.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethylpropyl(1H-pyrrol-3-ylmethyl)amino]propan-1-ol is sourced from PubChem (CID 115882829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).