N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline

C22H20Br2N2O — CID 91116866

IUPACN-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
SMILESCOc1ccc(NCCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H20Br2N2O/c1-27-18-7-5-17(6-8-18)25-11-2-12-26-21-9-3-15(23)13-19(21)20-14-16(24)4-10-22(20)26/h3-10,13-14,25H,2,11-12H2,1H3
InChIKeyCZHJTDQBPMIFER-UHFFFAOYSA-N
MW488.22 g/mol
LogP6.83
Rot. Bonds6

About N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline

N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline (PubChem CID 91116866) has the molecular formula C22H20Br2N2O and a molecular weight of 488.22 g/mol. Its IUPAC name is N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
PubChem CID91116866
Molecular FormulaC22H20Br2N2O
Molecular Weight488.22 g/mol
Exact Mass485.99
IUPAC NameN-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
SMILESCOc1ccc(NCCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H20Br2N2O/c1-27-18-7-5-17(6-8-18)25-11-2-12-26-21-9-3-15(23)13-19(21)20-14-16(24)4-10-22(20)26/h3-10,13-14,25H,2,11-12H2,1H3
InChIKeyCZHJTDQBPMIFER-UHFFFAOYSA-N
XLogP6.83
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.22
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline?
The IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline (CID 91116866) is N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline.
What is the SMILES notation for N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline?
The canonical SMILES for N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline is COc1ccc(NCCCn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline?
The InChIKey is CZHJTDQBPMIFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O/c1-27-18-7-5-17(6-8-18)25-11-2-12-26-21-9-3-15(23)13-19(21)20-14-16(24)4-10-22(20)26/h3-10,13-14,25H,2,11-12H2,1H3.
What are the key properties of N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline?
N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline has a molecular weight of 488.22 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline is sourced from PubChem (CID 91116866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).