2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine

C18H27N3 — CID 103014292

IUPAC2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
SMILESCCCNCC(CCc1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-3-11-19-13-17(12-16-7-5-4-6-8-16)9-10-18-14-20-21(2)15-18/h4-8,14-15,17,19H,3,9-13H2,1-2H3
InChIKeyONRFGLUBCPDASS-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.21
Rot. Bonds9

About 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine

2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine (PubChem CID 103014292) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
PubChem CID103014292
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
SMILESCCCNCC(CCc1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-3-11-19-13-17(12-16-7-5-4-6-8-16)9-10-18-14-20-21(2)15-18/h4-8,14-15,17,19H,3,9-13H2,1-2H3
InChIKeyONRFGLUBCPDASS-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.21
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

2-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014288
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 103014294
2-benzyl-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62725650
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
2-benzyl-N-propylheptan-1-amine
CID 63496184
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
2-cyclopentyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014821
2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014397
4-(1-methylpyrazol-4-yl)-N-propyl-1-pyridin-4-ylbutan-2-amine
CID 103009812
N-methyl-1-(1-methylpyrazol-4-yl)-4-phenylbutan-2-amine
CID 62126117
N-[2-[2-(1-methylpyrazol-4-yl)ethyl]pentyl]cyclopropanamine
CID 103014322
2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 79438534

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine?
The IUPAC name of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine (CID 103014292) is 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine?
The canonical SMILES for 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine is CCCNCC(CCc1cnn(C)c1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine?
The InChIKey is ONRFGLUBCPDASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-11-19-13-17(12-16-7-5-4-6-8-16)9-10-18-14-20-21(2)15-18/h4-8,14-15,17,19H,3,9-13H2,1-2H3.
What are the key properties of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine?
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 103014292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).