N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine

C17H30BrN3 — CID 114667530

IUPACN-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)C)CC1c1c(Br)cnn1C
InChIInChI=1S/C17H30BrN3/c1-5-8-19-10-14-7-6-13(12(2)3)9-15(14)17-16(18)11-20-21(17)4/h11-15,19H,5-10H2,1-4H3
InChIKeyNCICMHPGIGPLIF-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.34
Rot. Bonds6

About N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine

N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine (PubChem CID 114667530) has the molecular formula C17H30BrN3 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
PubChem CID114667530
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C(C)C)CC1c1c(Br)cnn1C
InChIInChI=1S/C17H30BrN3/c1-5-8-19-10-14-7-6-13(12(2)3)9-15(14)17-16(18)11-20-21(17)4/h11-15,19H,5-10H2,1-4H3
InChIKeyNCICMHPGIGPLIF-UHFFFAOYSA-N
XLogP4.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.34
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

N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667130
N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propylcyclohexyl]methyl]propan-2-amine
CID 114667511
N-[[2-(2-ethylpyrazol-3-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 81025718
1-[2-(4-bromo-1-methylpyrazol-5-yl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 114667461
N-[(4-propan-2-yl-2-pyridin-3-ylcyclohexyl)methyl]propan-1-amine
CID 81029849
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine
CID 114667403
N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 114666974
N-[[2-(4-methoxybutan-2-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 116500524
N-[[2-(4-methoxy-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667118
1-[2-(4-bromo-1-methylpyrazol-5-yl)cyclohexyl]-N-methylmethanamine
CID 114667200
N-[[2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 107059337
N-[[2-(4-bromothiophen-3-yl)-4-propan-2-ylcyclohexyl]methyl]-2-methylpropan-1-amine
CID 81026302

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine (CID 114667530) is N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C(C)C)CC1c1c(Br)cnn1C.
What is the InChIKey of N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
The InChIKey is NCICMHPGIGPLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-5-8-19-10-14-7-6-13(12(2)3)9-15(14)17-16(18)11-20-21(17)4/h11-15,19H,5-10H2,1-4H3.
What are the key properties of N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine?
N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 114667530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).