1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane

C14H28BrN — CID 64997806

IUPAC1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane
SMILESCCC(CBr)CN1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28BrN/c1-4-13(10-15)11-16-8-5-6-14(7-9-16)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyMKBYLMAQEXLWNW-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.17
Rot. Bonds5

About 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane

1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane (PubChem CID 64997806) has the molecular formula C14H28BrN and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane
PubChem CID64997806
Molecular FormulaC14H28BrN
Molecular Weight290.29 g/mol
Exact Mass289.14
IUPAC Name1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane
SMILESCCC(CBr)CN1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28BrN/c1-4-13(10-15)11-16-8-5-6-14(7-9-16)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyMKBYLMAQEXLWNW-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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)butyl]-N,N-dimethylpiperidin-4-amine
CID 65000171
1-[2-(bromomethyl)butyl]-4-ethylpiperazine
CID 65000720
1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
CID 64759361
3-bromo-1-(2-ethylbutyl)piperidine
CID 82923780
3-[(4-propan-2-ylazepan-1-yl)methyl]pentan-3-amine
CID 79814334
4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide
CID 65000575
1-[2-(4-propan-2-ylazepan-1-yl)ethyl]piperidin-4-amine
CID 79328072
2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935696
1-(2-bromoethyl)-4-propan-2-ylpiperidine
CID 103501528
1-[1-(2-ethylhexyl)piperidin-3-yl]ethanamine
CID 55258928
3-methyl-1-(4-propan-2-ylpiperidin-1-yl)pentan-2-ol
CID 103501727
1-[2-(bromomethyl)-4-methylpentyl]piperidine;hydrobromide
CID 71320329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane?
The IUPAC name of 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane (CID 64997806) is 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane is CCC(CBr)CN1CCCC(C(C)C)CC1.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane?
The InChIKey is MKBYLMAQEXLWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrN/c1-4-13(10-15)11-16-8-5-6-14(7-9-16)12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane?
1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane has a molecular weight of 290.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane is sourced from PubChem (CID 64997806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).