1-(3-bromopropyl)-4-methylazepane

C10H20BrN — CID 63623195

IUPAC1-(3-bromopropyl)-4-methylazepane
SMILESCC1CCCN(CCCBr)CC1
InChIInChI=1S/C10H20BrN/c1-10-4-2-7-12(9-5-10)8-3-6-11/h10H,2-9H2,1H3
InChIKeyMVYAHJXOGPNOGT-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-bromopropyl)-4-methylazepane

1-(3-bromopropyl)-4-methylazepane (PubChem CID 63623195) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-methylazepane.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-methylazepane
PubChem CID63623195
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC Name1-(3-bromopropyl)-4-methylazepane
SMILESCC1CCCN(CCCBr)CC1
InChIInChI=1S/C10H20BrN/c1-10-4-2-7-12(9-5-10)8-3-6-11/h10H,2-9H2,1H3
InChIKeyMVYAHJXOGPNOGT-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-methylazepane?
The IUPAC name of 1-(3-bromopropyl)-4-methylazepane (CID 63623195) is 1-(3-bromopropyl)-4-methylazepane.
What is the SMILES notation for 1-(3-bromopropyl)-4-methylazepane?
The canonical SMILES for 1-(3-bromopropyl)-4-methylazepane is CC1CCCN(CCCBr)CC1.
What is the InChIKey of 1-(3-bromopropyl)-4-methylazepane?
The InChIKey is MVYAHJXOGPNOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrN/c1-10-4-2-7-12(9-5-10)8-3-6-11/h10H,2-9H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-methylazepane?
1-(3-bromopropyl)-4-methylazepane has a molecular weight of 234.18 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-methylazepane is sourced from PubChem (CID 63623195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).