2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine

C18H27N3 — CID 103014294

IUPAC2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCc1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-15(2)19-12-17(11-16-7-5-4-6-8-16)9-10-18-13-20-21(3)14-18/h4-8,13-15,17,19H,9-12H2,1-3H3
InChIKeyKRGODLSICXUDIY-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.21
Rot. Bonds8

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

2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 103014294) 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-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
PubChem CID103014294
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCc1cnn(C)c1)Cc1ccccc1
InChIInChI=1S/C18H27N3/c1-15(2)19-12-17(11-16-7-5-4-6-8-16)9-10-18-13-20-21(3)14-18/h4-8,13-15,17,19H,9-12H2,1-3H3
InChIKeyKRGODLSICXUDIY-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

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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-propylbutan-1-amine
CID 103014292
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 62516151
2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014397
N-methyl-1-(1-methylpyrazol-4-yl)-4-phenylbutan-2-amine
CID 62126117
2-benzyl-N-propan-2-ylhexan-1-amine
CID 62528462
N-benzyl-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 122157851
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropan-2-amine
CID 65026211
2-benzyl-N-propan-2-ylbutan-1-amine
CID 62528668
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 62530134
2-benzyl-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62725650
4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
CID 103018312

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine (CID 103014294) is 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCC(CCc1cnn(C)c1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is KRGODLSICXUDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-15(2)19-12-17(11-16-7-5-4-6-8-16)9-10-18-13-20-21(3)14-18/h4-8,13-15,17,19H,9-12H2,1-3H3.
What are the key properties of 2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine?
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 3.21, 8 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-propan-2-ylbutan-1-amine is sourced from PubChem (CID 103014294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).