[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine

C14H20BrClN2 — CID 114077283

IUPAC[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine
SMILESCN1CCCCC(CN)C1c1cc(Br)ccc1Cl
InChIInChI=1S/C14H20BrClN2/c1-18-7-3-2-4-10(9-17)14(18)12-8-11(15)5-6-13(12)16/h5-6,8,10,14H,2-4,7,9,17H2,1H3
InChIKeyQLSPBMPRGFZYJH-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.83
Rot. Bonds2

About [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine

[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine (PubChem CID 114077283) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine.

Molecular Properties

Compound Name[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine
PubChem CID114077283
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine
SMILESCN1CCCCC(CN)C1c1cc(Br)ccc1Cl
InChIInChI=1S/C14H20BrClN2/c1-18-7-3-2-4-10(9-17)14(18)12-8-11(15)5-6-13(12)16/h5-6,8,10,14H,2-4,7,9,17H2,1H3
InChIKeyQLSPBMPRGFZYJH-UHFFFAOYSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine?
The IUPAC name of [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine (CID 114077283) is [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine.
What is the SMILES notation for [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine?
The canonical SMILES for [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine is CN1CCCCC(CN)C1c1cc(Br)ccc1Cl.
What is the InChIKey of [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine?
The InChIKey is QLSPBMPRGFZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-18-7-3-2-4-10(9-17)14(18)12-8-11(15)5-6-13(12)16/h5-6,8,10,14H,2-4,7,9,17H2,1H3.
What are the key properties of [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine?
[2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine has a molecular weight of 331.69 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-chlorophenyl)-1-methylazepan-3-yl]methanamine is sourced from PubChem (CID 114077283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).