3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine

C15H21N3 — CID 62887084

IUPAC3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
SMILESCC(C)CCNCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N3/c1-13(2)8-10-16-12-14-9-11-18(17-14)15-6-4-3-5-7-15/h3-7,9,11,13,16H,8,10,12H2,1-2H3
InChIKeyXNAUWEJEKBQSGR-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.01
Rot. Bonds6

About 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine

3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine (PubChem CID 62887084) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
PubChem CID62887084
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
SMILESCC(C)CCNCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H21N3/c1-13(2)8-10-16-12-14-9-11-18(17-14)15-6-4-3-5-7-15/h3-7,9,11,13,16H,8,10,12H2,1-2H3
InChIKeyXNAUWEJEKBQSGR-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-[(1-phenylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 62887436
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 55127369
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
CID 122168886
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenylpyrazol-3-yl)methyl]ethanamine
CID 63332874
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
3-cyclopentyl-N-[(1-phenylpyrazol-3-yl)methyl]propan-1-amine
CID 106008498
2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
CID 115897847
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(1-phenylpyrazol-3-yl)methanamine
CID 62885165
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(1-phenylpyrazol-3-yl)methanamine
CID 103908833
3-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanamide
CID 103908798

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine (CID 62887084) is 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine is CC(C)CCNCc1ccn(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine?
The InChIKey is XNAUWEJEKBQSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13(2)8-10-16-12-14-9-11-18(17-14)15-6-4-3-5-7-15/h3-7,9,11,13,16H,8,10,12H2,1-2H3.
What are the key properties of 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine?
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 62887084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).