1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine

C16H22BrN3 — CID 103009375

IUPAC1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-3-18-16(8-7-14-11-19-20(2)12-14)10-13-5-4-6-15(17)9-13/h4-6,9,11-12,16,18H,3,7-8,10H2,1-2H3
InChIKeyPUZDVFSZLIKQGE-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.34
Rot. Bonds7

About 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine

1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine (PubChem CID 103009375) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
PubChem CID103009375
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
SMILESCCNC(CCc1cnn(C)c1)Cc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3/c1-3-18-16(8-7-14-11-19-20(2)12-14)10-13-5-4-6-15(17)9-13/h4-6,9,11-12,16,18H,3,7-8,10H2,1-2H3
InChIKeyPUZDVFSZLIKQGE-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009371
1-(3-bromophenyl)-N-ethyl-4-pyridin-3-ylbutan-2-amine
CID 105089943
4-[3-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
CID 103018312
1-(3-bromophenyl)-N-ethyl-3-(1-ethylpyrazol-4-yl)propan-2-amine
CID 62126268
N-ethyl-4-(2-methylphenyl)-1-(1-methylpyrazol-4-yl)butan-2-amine
CID 105114186
N-ethyl-1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126115
N-ethyl-4-(1-methylpyrazol-4-yl)-1-phenoxybutan-2-amine
CID 103009843
2-N-ethyl-1-N,1-N-dimethyl-4-(1-methylpyrazol-4-yl)butane-1,2-diamine
CID 103011226
2-[(3-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 66057828
1-(3-bromophenyl)-N-ethyloctan-2-amine
CID 63413493
1-(5-bromo-3-pyridinyl)-N-ethyl-4-(3-methylphenyl)butan-2-amine
CID 105181327
1-cyclopropyl-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103011602

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine (CID 103009375) is 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine is CCNC(CCc1cnn(C)c1)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
The InChIKey is PUZDVFSZLIKQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-3-18-16(8-7-14-11-19-20(2)12-14)10-13-5-4-6-15(17)9-13/h4-6,9,11-12,16,18H,3,7-8,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine?
1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine has a molecular weight of 336.28 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-ethyl-4-(1-methylpyrazol-4-yl)butan-2-amine is sourced from PubChem (CID 103009375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).