6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine

C12H22BrN3 — CID 107844230

IUPAC6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
SMILESCn1cc(CCNCCCCCCBr)cn1
InChIInChI=1S/C12H22BrN3/c1-16-11-12(10-15-16)6-9-14-8-5-3-2-4-7-13/h10-11,14H,2-9H2,1H3
InChIKeyHIKLZHXBKLPFFJ-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.51
Rot. Bonds9

About 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine

6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine (PubChem CID 107844230) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
PubChem CID107844230
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
SMILESCn1cc(CCNCCCCCCBr)cn1
InChIInChI=1S/C12H22BrN3/c1-16-11-12(10-15-16)6-9-14-8-5-3-2-4-7-13/h10-11,14H,2-9H2,1H3
InChIKeyHIKLZHXBKLPFFJ-UHFFFAOYSA-N
XLogP2.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
N'-hydroxy-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanimidamide
CID 80683127
3-imidazol-1-yl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 80689787
N,N-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanamide
CID 80689002
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668
2-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 79003445
2-(1-methylpyrazol-3-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 106104866
2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride
CID 115610520
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine?
The IUPAC name of 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine (CID 107844230) is 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine.
What is the SMILES notation for 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine?
The canonical SMILES for 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine is Cn1cc(CCNCCCCCCBr)cn1.
What is the InChIKey of 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine?
The InChIKey is HIKLZHXBKLPFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-16-11-12(10-15-16)6-9-14-8-5-3-2-4-7-13/h10-11,14H,2-9H2,1H3.
What are the key properties of 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine?
6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine has a molecular weight of 288.23 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine is sourced from PubChem (CID 107844230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).