1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane

C15H30BrN — CID 65015031

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane
SMILESCCC1CCCN(CC(CBr)C(C)(C)C)CC1
InChIInChI=1S/C15H30BrN/c1-5-13-7-6-9-17(10-8-13)12-14(11-16)15(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyZEAQNHMFARWUGZ-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.56
Rot. Bonds4

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane

1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane (PubChem CID 65015031) has the molecular formula C15H30BrN and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane
PubChem CID65015031
Molecular FormulaC15H30BrN
Molecular Weight304.32 g/mol
Exact Mass303.16
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane
SMILESCCC1CCCN(CC(CBr)C(C)(C)C)CC1
InChIInChI=1S/C15H30BrN/c1-5-13-7-6-9-17(10-8-13)12-14(11-16)15(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyZEAQNHMFARWUGZ-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.56
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

1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-(methoxymethyl)pyrrolidine
CID 65015225
1,4-diethylazepane
CID 67522864
1-[2-(bromomethyl)-3,3-dimethylbutyl]-N-methylpiperidine-3-carboxamide
CID 103197800
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-ethylpiperidine
CID 65015932
1-(9-bromononyl)-4-ethylazepane
CID 105343800
3-amino-4-(4-ethylazepan-1-yl)butan-1-ol
CID 64898347
1-[2-(azetidin-1-yl)ethyl]-4-ethylazocane;ethane
CID 143029154
1-cyclohexyl-N-ethyl-2-(4-ethylazepan-1-yl)ethanamine
CID 104746455
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-methylpiperidin-4-ol
CID 81102837
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320287
4-(4-ethylazepan-1-yl)-2,2-dimethylbutan-1-amine
CID 65247436
1,4-diethylpiperidine;ethane
CID 143709904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane (CID 65015031) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane is CCC1CCCN(CC(CBr)C(C)(C)C)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane?
The InChIKey is ZEAQNHMFARWUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrN/c1-5-13-7-6-9-17(10-8-13)12-14(11-16)15(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane has a molecular weight of 304.32 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-4-ethylazepane is sourced from PubChem (CID 65015031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).