N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine

C14H26BrN3 — CID 113287461

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCCn1nc(C)c(Br)c1CNCCCCC(C)C
InChIInChI=1S/C14H26BrN3/c1-5-18-13(14(15)12(4)17-18)10-16-9-7-6-8-11(2)3/h11,16H,5-10H2,1-4H3
InChIKeyWOMXUAHGDXBEMM-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.89
Rot. Bonds8

About N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine (PubChem CID 113287461) has the molecular formula C14H26BrN3 and a molecular weight of 316.29 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
PubChem CID113287461
Molecular FormulaC14H26BrN3
Molecular Weight316.29 g/mol
Exact Mass315.13
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCCn1nc(C)c(Br)c1CNCCCCC(C)C
InChIInChI=1S/C14H26BrN3/c1-5-18-13(14(15)12(4)17-18)10-16-9-7-6-8-11(2)3/h11,16H,5-10H2,1-4H3
InChIKeyWOMXUAHGDXBEMM-UHFFFAOYSA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.89
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-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
1-ethyl-3-methyl-5-N-(5-methylhexyl)pyrazole-4,5-diamine
CID 113287312
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 114097857
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
CID 81018972
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-propan-2-yloxybutan-1-amine
CID 107302780

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine (CID 113287461) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine is CCn1nc(C)c(Br)c1CNCCCCC(C)C.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
The InChIKey is WOMXUAHGDXBEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3/c1-5-18-13(14(15)12(4)17-18)10-16-9-7-6-8-11(2)3/h11,16H,5-10H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine has a molecular weight of 316.29 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 113287461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).