4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

C17H18BrClN2 — CID 63451436

IUPAC4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C17H18BrClN2/c1-21(2)17-8-5-13(10-15(17)19)20-16-7-3-11-9-12(18)4-6-14(11)16/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyQLJFQFCGYLNKBN-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.27
Rot. Bonds3

About 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine

4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 63451436) has the molecular formula C17H18BrClN2 and a molecular weight of 365.70 g/mol. Its IUPAC name is 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID63451436
Molecular FormulaC17H18BrClN2
Molecular Weight365.70 g/mol
Exact Mass364.03
IUPAC Name4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C17H18BrClN2/c1-21(2)17-8-5-13(10-15(17)19)20-16-7-3-11-9-12(18)4-6-14(11)16/h4-6,8-10,16,20H,3,7H2,1-2H3
InChIKeyQLJFQFCGYLNKBN-UHFFFAOYSA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine (CID 63451436) is 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NC2CCc3cc(Br)ccc32)cc1Cl.
What is the InChIKey of 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is QLJFQFCGYLNKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2/c1-21(2)17-8-5-13(10-15(17)19)20-16-7-3-11-9-12(18)4-6-14(11)16/h4-6,8-10,16,20H,3,7H2,1-2H3.
What are the key properties of 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine?
4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 365.70 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 63451436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).