N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine

C14H25BrClN3 — CID 106141108

IUPACN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCCc1nn(C)c(CNCC(C)(C)CCCCl)c1Br
InChIInChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(4)18-11)9-17-10-14(2,3)7-6-8-16/h17H,5-10H2,1-4H3
InChIKeyLZMSPFDJXMWGSC-UHFFFAOYSA-N
MW350.73 g/mol
LogP3.88
Rot. Bonds8

About N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (PubChem CID 106141108) has the molecular formula C14H25BrClN3 and a molecular weight of 350.73 g/mol. Its IUPAC name is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
PubChem CID106141108
Molecular FormulaC14H25BrClN3
Molecular Weight350.73 g/mol
Exact Mass349.09
IUPAC NameN-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
SMILESCCc1nn(C)c(CNCC(C)(C)CCCCl)c1Br
InChIInChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(4)18-11)9-17-10-14(2,3)7-6-8-16/h17H,5-10H2,1-4H3
InChIKeyLZMSPFDJXMWGSC-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 53.88
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

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760409
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941895
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]octan-1-amine
CID 115567685
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-2-methylbutan-1-amine
CID 66089457
5-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320285
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-iodohexan-1-amine
CID 114008204
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pent-4-yn-1-amine
CID 106221303
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-chloro-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 106140381
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The IUPAC name of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine (CID 106141108) is N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The canonical SMILES for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine is CCc1nn(C)c(CNCC(C)(C)CCCCl)c1Br.
What is the InChIKey of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
The InChIKey is LZMSPFDJXMWGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrClN3/c1-5-11-13(15)12(19(4)18-11)9-17-10-14(2,3)7-6-8-16/h17H,5-10H2,1-4H3.
What are the key properties of N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine?
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine has a molecular weight of 350.73 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-chloro-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 106141108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).