2-(bromomethyl)-1-propan-2-yl-4-propylazepine

C13H20BrN — CID 130306801

IUPAC2-(bromomethyl)-1-propan-2-yl-4-propylazepine
SMILESCCCC1=CC=CN(C(C)C)C(CBr)=C1
InChIInChI=1S/C13H20BrN/c1-4-6-12-7-5-8-15(11(2)3)13(9-12)10-14/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyBTYRWCQRMCVBGW-UHFFFAOYSA-N
MW270.21 g/mol
LogP4.23
Rot. Bonds4

About 2-(bromomethyl)-1-propan-2-yl-4-propylazepine

2-(bromomethyl)-1-propan-2-yl-4-propylazepine (PubChem CID 130306801) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(bromomethyl)-1-propan-2-yl-4-propylazepine.

Molecular Properties

Compound Name2-(bromomethyl)-1-propan-2-yl-4-propylazepine
PubChem CID130306801
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name2-(bromomethyl)-1-propan-2-yl-4-propylazepine
SMILESCCCC1=CC=CN(C(C)C)C(CBr)=C1
InChIInChI=1S/C13H20BrN/c1-4-6-12-7-5-8-15(11(2)3)13(9-12)10-14/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyBTYRWCQRMCVBGW-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 54.23
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 2-(bromomethyl)-1-propan-2-yl-4-propylazepine?
The IUPAC name of 2-(bromomethyl)-1-propan-2-yl-4-propylazepine (CID 130306801) is 2-(bromomethyl)-1-propan-2-yl-4-propylazepine.
What is the SMILES notation for 2-(bromomethyl)-1-propan-2-yl-4-propylazepine?
The canonical SMILES for 2-(bromomethyl)-1-propan-2-yl-4-propylazepine is CCCC1=CC=CN(C(C)C)C(CBr)=C1.
What is the InChIKey of 2-(bromomethyl)-1-propan-2-yl-4-propylazepine?
The InChIKey is BTYRWCQRMCVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-4-6-12-7-5-8-15(11(2)3)13(9-12)10-14/h5,7-9,11H,4,6,10H2,1-3H3.
What are the key properties of 2-(bromomethyl)-1-propan-2-yl-4-propylazepine?
2-(bromomethyl)-1-propan-2-yl-4-propylazepine has a molecular weight of 270.21 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-propan-2-yl-4-propylazepine is sourced from PubChem (CID 130306801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).