3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine

C14H27N3O — CID 113234781

IUPAC3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cnn(C(C)C)c1
InChIInChI=1S/C14H27N3O/c1-4-5-8-18-9-6-7-15-10-14-11-16-17(12-14)13(2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyBFFSFOBLUMNSGE-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.76
Rot. Bonds10

About 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine

3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 113234781) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID113234781
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cnn(C(C)C)c1
InChIInChI=1S/C14H27N3O/c1-4-5-8-18-9-6-7-15-10-14-11-16-17(12-14)13(2)3/h11-13,15H,4-10H2,1-3H3
InChIKeyBFFSFOBLUMNSGE-UHFFFAOYSA-N
XLogP2.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-propan-2-ylpyrazol-4-yl)methyl]butan-1-amine;hydrochloride
CID 126967036
N-[(1-propan-2-ylpyrazol-4-yl)methyl]heptan-1-amine;hydrochloride
CID 126967235
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270975
N-[(1-propan-2-ylpyrazol-4-yl)methyl]hex-5-yn-1-amine
CID 115694223
2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 126967018
3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 122166200
N-[(1-butan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 61270583
2-methylsulfonyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 115623018
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
5-[(3-butoxypropylamino)methyl]pyrimidin-2-amine
CID 102536146
3-(2-methoxyethoxy)-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 28721823
N-ethyl-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]ethanesulfonamide
CID 113234815

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine (CID 113234781) is 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine is CCCCOCCCNCc1cnn(C(C)C)c1.
What is the InChIKey of 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is BFFSFOBLUMNSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-5-8-18-9-6-7-15-10-14-11-16-17(12-14)13(2)3/h11-13,15H,4-10H2,1-3H3.
What are the key properties of 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 113234781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).