2-(6-bromo-9-butylcarbazol-1-yl)aniline

C22H21BrN2 — CID 174689611

IUPAC2-(6-bromo-9-butylcarbazol-1-yl)aniline
SMILESCCCCn1c2ccc(Br)cc2c2cccc(-c3ccccc3N)c21
InChIInChI=1S/C22H21BrN2/c1-2-3-13-25-21-12-11-15(23)14-19(21)18-9-6-8-17(22(18)25)16-7-4-5-10-20(16)24/h4-12,14H,2-3,13,24H2,1H3
InChIKeyGGUIQBMLWONHMW-UHFFFAOYSA-N
MW393.33 g/mol
LogP6.61
Rot. Bonds4

About 2-(6-bromo-9-butylcarbazol-1-yl)aniline

2-(6-bromo-9-butylcarbazol-1-yl)aniline (PubChem CID 174689611) has the molecular formula C22H21BrN2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-(6-bromo-9-butylcarbazol-1-yl)aniline.

Molecular Properties

Compound Name2-(6-bromo-9-butylcarbazol-1-yl)aniline
PubChem CID174689611
Molecular FormulaC22H21BrN2
Molecular Weight393.33 g/mol
Exact Mass392.09
IUPAC Name2-(6-bromo-9-butylcarbazol-1-yl)aniline
SMILESCCCCn1c2ccc(Br)cc2c2cccc(-c3ccccc3N)c21
InChIInChI=1S/C22H21BrN2/c1-2-3-13-25-21-12-11-15(23)14-19(21)18-9-6-8-17(22(18)25)16-7-4-5-10-20(16)24/h4-12,14H,2-3,13,24H2,1H3
InChIKeyGGUIQBMLWONHMW-UHFFFAOYSA-N
XLogP6.61
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-9-butylcarbazol-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-9-butylcarbazol-1-yl)aniline?
The IUPAC name of 2-(6-bromo-9-butylcarbazol-1-yl)aniline (CID 174689611) is 2-(6-bromo-9-butylcarbazol-1-yl)aniline.
What is the SMILES notation for 2-(6-bromo-9-butylcarbazol-1-yl)aniline?
The canonical SMILES for 2-(6-bromo-9-butylcarbazol-1-yl)aniline is CCCCn1c2ccc(Br)cc2c2cccc(-c3ccccc3N)c21.
What is the InChIKey of 2-(6-bromo-9-butylcarbazol-1-yl)aniline?
The InChIKey is GGUIQBMLWONHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2/c1-2-3-13-25-21-12-11-15(23)14-19(21)18-9-6-8-17(22(18)25)16-7-4-5-10-20(16)24/h4-12,14H,2-3,13,24H2,1H3.
What are the key properties of 2-(6-bromo-9-butylcarbazol-1-yl)aniline?
2-(6-bromo-9-butylcarbazol-1-yl)aniline has a molecular weight of 393.33 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-9-butylcarbazol-1-yl)aniline is sourced from PubChem (CID 174689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).