1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane

C14H28BrN — CID 65003407

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
SMILESCCC(CC)(CBr)CN1CCCCCC1C
InChIInChI=1S/C14H28BrN/c1-4-14(5-2,11-15)12-16-10-8-6-7-9-13(16)3/h13H,4-12H2,1-3H3
InChIKeyMJXDKFVUDSEKIZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane

1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane (PubChem CID 65003407) has the molecular formula C14H28BrN and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
PubChem CID65003407
Molecular FormulaC14H28BrN
Molecular Weight290.29 g/mol
Exact Mass289.14
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
SMILESCCC(CC)(CBr)CN1CCCCCC1C
InChIInChI=1S/C14H28BrN/c1-4-14(5-2,11-15)12-16-10-8-6-7-9-13(16)3/h13H,4-12H2,1-3H3
InChIKeyMJXDKFVUDSEKIZ-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylazepan-1-yl)methyl]pentan-3-amine
CID 79813474
ethane;1-ethyl-2-methylazepane
CID 145020951
ethyl 1-[2-(bromomethyl)-2-ethylbutyl]piperidine-2-carboxylate
CID 115539021
2-[2-(bromomethyl)-2-ethylbutyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943358
1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
CID 65003379
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butane-1-thiol
CID 104692967
2-ethyl-2-[(2-ethylazepan-1-yl)methyl]butan-1-amine
CID 104690375
1-(2,2-diethyl-3-methylbutyl)-2-methylpyrrolidine
CID 134568282
ethanol;(2S)-1-ethyl-2-methylpiperidine
CID 170618464
4-[2-(bromomethyl)-2-propylpentyl]-3-methylthiomorpholine
CID 65005236
2-methyl-1-pentylazepane
CID 134994557
1-(3-bromopropyl)-2-methylpiperidine;hydrobromide
CID 71320292

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane (CID 65003407) is 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane is CCC(CC)(CBr)CN1CCCCCC1C.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane?
The InChIKey is MJXDKFVUDSEKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrN/c1-4-14(5-2,11-15)12-16-10-8-6-7-9-13(16)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane?
1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane has a molecular weight of 290.29 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane is sourced from PubChem (CID 65003407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).