2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine

C16H22BrN3 — CID 103014397

IUPAC2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCNCC(CCc1cnn(C)c1)Cc1ccccc1Br
InChIInChI=1S/C16H22BrN3/c1-18-10-13(7-8-14-11-19-20(2)12-14)9-15-5-3-4-6-16(15)17/h3-6,11-13,18H,7-10H2,1-2H3
InChIKeyMRZSCCZKGNCCHB-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.19
Rot. Bonds7

About 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine

2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine (PubChem CID 103014397) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
PubChem CID103014397
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
SMILESCNCC(CCc1cnn(C)c1)Cc1ccccc1Br
InChIInChI=1S/C16H22BrN3/c1-18-10-13(7-8-14-11-19-20(2)12-14)9-15-5-3-4-6-16(15)17/h3-6,11-13,18H,7-10H2,1-2H3
InChIKeyMRZSCCZKGNCCHB-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.19
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-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 62516151
N-methyl-2-[(2-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62515440
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 103014294
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014292
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006091
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103009628
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 55040758
2-[(2-bromophenyl)methyl]-5-methoxy-N-methylpentan-1-amine
CID 62515977
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
2-[(2-bromophenyl)methyl]-3-(4-iodophenyl)-N-methylpropan-1-amine
CID 65490315
N-methyl-1-(1-methylpyrazol-4-yl)-4-phenylbutan-2-amine
CID 62126117

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine (CID 103014397) is 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine is CNCC(CCc1cnn(C)c1)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine?
The InChIKey is MRZSCCZKGNCCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-18-10-13(7-8-14-11-19-20(2)12-14)9-15-5-3-4-6-16(15)17/h3-6,11-13,18H,7-10H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine?
2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine is sourced from PubChem (CID 103014397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).