N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine

C16H28BrN3 — CID 114649226

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CCC(C)CC1
InChIInChI=1S/C16H28BrN3/c1-5-18-15(13-8-6-12(4)7-9-13)16-14(17)10-19-20(16)11(2)3/h10-13,15,18H,5-9H2,1-4H3
InChIKeyYLKXPLVBAPTLQG-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.70
Rot. Bonds5

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine (PubChem CID 114649226) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
PubChem CID114649226
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CCC(C)CC1
InChIInChI=1S/C16H28BrN3/c1-5-18-15(13-8-6-12(4)7-9-13)16-14(17)10-19-20(16)11(2)3/h10-13,15,18H,5-9H2,1-4H3
InChIKeyYLKXPLVBAPTLQG-UHFFFAOYSA-N
XLogP4.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 114649211
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105042331
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649244
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 114658168
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 114657756
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 114655618
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 114660210

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine (CID 114649226) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine is CCNC(c1c(Br)cnn1C(C)C)C1CCC(C)CC1.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine?
The InChIKey is YLKXPLVBAPTLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-18-15(13-8-6-12(4)7-9-13)16-14(17)10-19-20(16)11(2)3/h10-13,15,18H,5-9H2,1-4H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine has a molecular weight of 342.33 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 114649226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).