N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine

C12H21BrN4 — CID 106463945

IUPACN-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1c1c(Br)nnn1C
InChIInChI=1S/C12H21BrN4/c1-3-7-14-8-9-5-4-6-10(9)11-12(13)15-16-17(11)2/h9-10,14H,3-8H2,1-2H3
InChIKeyCPINOZYAZYQDKD-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.46
Rot. Bonds5

About N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine

N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine (PubChem CID 106463945) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine
PubChem CID106463945
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC NameN-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1c1c(Br)nnn1C
InChIInChI=1S/C12H21BrN4/c1-3-7-14-8-9-5-4-6-10(9)11-12(13)15-16-17(11)2/h9-10,14H,3-8H2,1-2H3
InChIKeyCPINOZYAZYQDKD-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(5-bromo-3-methyltriazol-4-yl)-N-ethylcyclopentan-1-amine
CID 106463411
N-[[2-(4-methoxy-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667118
N-[[2-(2-methylpyrazol-3-yl)cyclopentyl]methyl]propan-1-amine
CID 81033039
N-[[2-(5-bromo-3-methyltriazol-4-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 106463997
N-[[2-(3-bromofuran-2-yl)cyclopentyl]methyl]propan-1-amine
CID 81033199
N-[[2-(3-methyltriazol-4-yl)cyclobutyl]methyl]propan-1-amine
CID 114691486
N-[[2-(2-propylpyrazol-3-yl)cyclohexyl]methyl]propan-1-amine
CID 81028153
3-(5-bromo-3-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 106463483
N-[[2-(4-cyclobutylphenyl)cyclohexyl]methyl]propan-1-amine
CID 116507109
N-[[2-(4-methyl-3-pyridinyl)cyclopentyl]methyl]propan-1-amine
CID 81034471
N-[[2-(5-methylthiophen-2-yl)cyclohexyl]methyl]propan-1-amine
CID 81027905

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine (CID 106463945) is N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine is CCCNCC1CCCC1c1c(Br)nnn1C.
What is the InChIKey of N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine?
The InChIKey is CPINOZYAZYQDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-3-7-14-8-9-5-4-6-10(9)11-12(13)15-16-17(11)2/h9-10,14H,3-8H2,1-2H3.
What are the key properties of N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine?
N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine has a molecular weight of 301.23 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-bromo-3-methyltriazol-4-yl)cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 106463945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).