3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol

C12H22N2O — CID 115137792

IUPAC3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
SMILESCC(C)C(CO)N(C)CCc1cc[nH]c1
InChIInChI=1S/C12H22N2O/c1-10(2)12(9-15)14(3)7-5-11-4-6-13-8-11/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3
InChIKeyQPZZCGGOMDNVRX-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.51
Rot. Bonds6

About 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol

3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol (PubChem CID 115137792) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
PubChem CID115137792
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol
SMILESCC(C)C(CO)N(C)CCc1cc[nH]c1
InChIInChI=1S/C12H22N2O/c1-10(2)12(9-15)14(3)7-5-11-4-6-13-8-11/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3
InChIKeyQPZZCGGOMDNVRX-UHFFFAOYSA-N
XLogP1.51
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol (CID 115137792) is 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol is CC(C)C(CO)N(C)CCc1cc[nH]c1.
What is the InChIKey of 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol?
The InChIKey is QPZZCGGOMDNVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10(2)12(9-15)14(3)7-5-11-4-6-13-8-11/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3.
What are the key properties of 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol?
3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol has a molecular weight of 210.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 115137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).