(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine

C11H21N3O — CID 138020874

IUPAC(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
SMILESCCn1cnc(CN[C@@H](C)C(C)OC)c1
InChIInChI=1S/C11H21N3O/c1-5-14-7-11(13-8-14)6-12-9(2)10(3)15-4/h7-10,12H,5-6H2,1-4H3/t9-,10?/m0/s1
InChIKeyABHOXLFGORGDJQ-RGURZIINSA-N
MW211.31 g/mol
LogP1.42
Rot. Bonds6

About (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine

(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine (PubChem CID 138020874) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
PubChem CID138020874
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
SMILESCCn1cnc(CN[C@@H](C)C(C)OC)c1
InChIInChI=1S/C11H21N3O/c1-5-14-7-11(13-8-14)6-12-9(2)10(3)15-4/h7-10,12H,5-6H2,1-4H3/t9-,10?/m0/s1
InChIKeyABHOXLFGORGDJQ-RGURZIINSA-N
XLogP1.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine?
The IUPAC name of (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine (CID 138020874) is (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine.
What is the SMILES notation for (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine?
The canonical SMILES for (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine is CCn1cnc(CN[C@@H](C)C(C)OC)c1.
What is the InChIKey of (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine?
The InChIKey is ABHOXLFGORGDJQ-RGURZIINSA-N. The full InChI is InChI=1S/C11H21N3O/c1-5-14-7-11(13-8-14)6-12-9(2)10(3)15-4/h7-10,12H,5-6H2,1-4H3/t9-,10?/m0/s1.
What are the key properties of (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine?
(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine has a molecular weight of 211.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine is sourced from PubChem (CID 138020874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).