1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine

C12H21N3O — CID 82895309

IUPAC1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine
SMILESCn1cncc1C(N)CCCC1CCCO1
InChIInChI=1S/C12H21N3O/c1-15-9-14-8-12(15)11(13)6-2-4-10-5-3-7-16-10/h8-11H,2-7,13H2,1H3
InChIKeyKQLRHLVFJMABHA-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.77
Rot. Bonds5

About 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine

1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine (PubChem CID 82895309) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine
PubChem CID82895309
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine
SMILESCn1cncc1C(N)CCCC1CCCO1
InChIInChI=1S/C12H21N3O/c1-15-9-14-8-12(15)11(13)6-2-4-10-5-3-7-16-10/h8-11H,2-7,13H2,1H3
InChIKeyKQLRHLVFJMABHA-UHFFFAOYSA-N
XLogP1.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(oxolan-2-yl)ethyl]imidazol-4-yl]ethanamine
CID 114705093
1-(3-methylimidazol-4-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 82903491
1-(3-methyltriazol-4-yl)-3-(oxolan-2-yl)propan-1-amine
CID 105043604
1-(4-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65166872
4-(oxolan-2-yl)-1-(1,2,5-thiadiazol-3-yl)butan-1-amine
CID 105156646
2-methyl-1-[3-(oxolan-2-ylmethyl)imidazol-4-yl]propan-1-amine
CID 102969393
4-(oxolan-2-yl)-1-(1-phenylpyrazol-3-yl)butan-1-amine
CID 105156665
1-(5-methylfuran-2-yl)-4-(oxolan-2-yl)butan-1-amine
CID 104993129
N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 66117724
1-(4-tert-butylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993395
1-(2,5-dimethylfuran-3-yl)-4-(oxolan-2-yl)butan-1-amine
CID 104993263
2-cyclohexyl-1-(3-methylimidazol-4-yl)ethanamine
CID 82895962

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine (CID 82895309) is 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine is Cn1cncc1C(N)CCCC1CCCO1.
What is the InChIKey of 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is KQLRHLVFJMABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-15-9-14-8-12(15)11(13)6-2-4-10-5-3-7-16-10/h8-11H,2-7,13H2,1H3.
What are the key properties of 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine?
1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 82895309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).