[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine

C14H21BrN2 — CID 82793538

IUPAC[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine
SMILESCC1CCCCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)14-7-6-12(10-16)9-13(14)15/h6-7,9,11H,2-5,8,10,16H2,1H3
InChIKeyNCEJDJOEDREZJN-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.68
Rot. Bonds2

About [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine

[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine (PubChem CID 82793538) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine
PubChem CID82793538
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine
SMILESCC1CCCCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)14-7-6-12(10-16)9-13(14)15/h6-7,9,11H,2-5,8,10,16H2,1H3
InChIKeyNCEJDJOEDREZJN-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine (CID 82793538) is [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine is CC1CCCCCN1c1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine?
The InChIKey is NCEJDJOEDREZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)14-7-6-12(10-16)9-13(14)15/h6-7,9,11H,2-5,8,10,16H2,1H3.
What are the key properties of [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine?
[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine has a molecular weight of 297.24 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine is sourced from PubChem (CID 82793538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).