4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline

C14H21BrN2 — CID 115297750

IUPAC4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
SMILESCC1CCCCCN1Cc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)10-12-9-13(16)6-7-14(12)15/h6-7,9,11H,2-5,8,10,16H2,1H3
InChIKeyDZQLEXFKXYSEDF-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline

4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline (PubChem CID 115297750) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
PubChem CID115297750
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
SMILESCC1CCCCCN1Cc1cc(N)ccc1Br
InChIInChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)10-12-9-13(16)6-7-14(12)15/h6-7,9,11H,2-5,8,10,16H2,1H3
InChIKeyDZQLEXFKXYSEDF-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline (CID 115297750) is 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline is CC1CCCCCN1Cc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline?
The InChIKey is DZQLEXFKXYSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-5-3-2-4-8-17(11)10-12-9-13(16)6-7-14(12)15/h6-7,9,11H,2-5,8,10,16H2,1H3.
What are the key properties of 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline?
4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline is sourced from PubChem (CID 115297750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).