N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine

C17H25N3O — CID 65047705

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1cnn(Cc2ccccc2)c1)C(C)C
InChIInChI=1S/C17H25N3O/c1-14(2)17(13-21-3)18-9-16-10-19-20(12-16)11-15-7-5-4-6-8-15/h4-8,10,12,14,17-18H,9,11,13H2,1-3H3
InChIKeyIRLMLYQZWDLTGS-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.69
Rot. Bonds8

About N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine

N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 65047705) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID65047705
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1cnn(Cc2ccccc2)c1)C(C)C
InChIInChI=1S/C17H25N3O/c1-14(2)17(13-21-3)18-9-16-10-19-20(12-16)11-15-7-5-4-6-8-15/h4-8,10,12,14,17-18H,9,11,13H2,1-3H3
InChIKeyIRLMLYQZWDLTGS-UHFFFAOYSA-N
XLogP2.69
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine (CID 65047705) is N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine is COCC(NCc1cnn(Cc2ccccc2)c1)C(C)C.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is IRLMLYQZWDLTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14(2)17(13-21-3)18-9-16-10-19-20(12-16)11-15-7-5-4-6-8-15/h4-8,10,12,14,17-18H,9,11,13H2,1-3H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine?
N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 287.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65047705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).