(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol

C11H20N2O — CID 79249305

IUPAC(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cccn1C
InChIInChI=1S/C11H20N2O/c1-9(2)11(8-14)12-7-10-5-4-6-13(10)3/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyQKCWKXGOWHSWRD-LLVKDONJSA-N
MW196.29 g/mol
LogP1.13
Rot. Bonds5

About (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol

(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol (PubChem CID 79249305) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol
PubChem CID79249305
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCc1cccn1C
InChIInChI=1S/C11H20N2O/c1-9(2)11(8-14)12-7-10-5-4-6-13(10)3/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-/m1/s1
InChIKeyQKCWKXGOWHSWRD-LLVKDONJSA-N
XLogP1.13
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol (CID 79249305) is (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol is CC(C)[C@@H](CO)NCc1cccn1C.
What is the InChIKey of (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol?
The InChIKey is QKCWKXGOWHSWRD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9(2)11(8-14)12-7-10-5-4-6-13(10)3/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol?
(2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol has a molecular weight of 196.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-methylpyrrol-2-yl)methylamino]butan-1-ol is sourced from PubChem (CID 79249305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).