N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine

C13H21BrClN3 — CID 106123739

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
SMILESCc1nn(C)c(CNCC2CCC(Cl)CC2)c1Br
InChIInChI=1S/C13H21BrClN3/c1-9-13(14)12(18(2)17-9)8-16-7-10-3-5-11(15)6-4-10/h10-11,16H,3-8H2,1-2H3
InChIKeyBANJCBUBUMFKMM-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.38
Rot. Bonds4

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine (PubChem CID 106123739) has the molecular formula C13H21BrClN3 and a molecular weight of 334.69 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
PubChem CID106123739
Molecular FormulaC13H21BrClN3
Molecular Weight334.69 g/mol
Exact Mass333.06
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine
SMILESCc1nn(C)c(CNCC2CCC(Cl)CC2)c1Br
InChIInChI=1S/C13H21BrClN3/c1-9-13(14)12(18(2)17-9)8-16-7-10-3-5-11(15)6-4-10/h10-11,16H,3-8H2,1-2H3
InChIKeyBANJCBUBUMFKMM-UHFFFAOYSA-N
XLogP3.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]methyl]cyclobutan-1-ol
CID 66007024
4-[[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962374
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(oxolan-3-yl)ethanamine
CID 107302781
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-1-amine
CID 83015012
2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041573
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
CID 103292258
N-[[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 81034972
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583481
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine (CID 106123739) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine is Cc1nn(C)c(CNCC2CCC(Cl)CC2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
The InChIKey is BANJCBUBUMFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClN3/c1-9-13(14)12(18(2)17-9)8-16-7-10-3-5-11(15)6-4-10/h10-11,16H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine has a molecular weight of 334.69 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorocyclohexyl)methanamine is sourced from PubChem (CID 106123739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).