N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine

C14H23BrN2 — CID 107572142

IUPACN-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
SMILESCc1cc(NCCNC(C)(C)C)cc(C)c1Br
InChIInChI=1S/C14H23BrN2/c1-10-8-12(9-11(2)13(10)15)16-6-7-17-14(3,4)5/h8-9,16-17H,6-7H2,1-5H3
InChIKeyZRYGZJLYMTZFKH-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.87
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine

N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine (PubChem CID 107572142) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
PubChem CID107572142
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
SMILESCc1cc(NCCNC(C)(C)C)cc(C)c1Br
InChIInChI=1S/C14H23BrN2/c1-10-8-12(9-11(2)13(10)15)16-6-7-17-14(3,4)5/h8-9,16-17H,6-7H2,1-5H3
InChIKeyZRYGZJLYMTZFKH-UHFFFAOYSA-N
XLogP3.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine (CID 107572142) is N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine is Cc1cc(NCCNC(C)(C)C)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine?
The InChIKey is ZRYGZJLYMTZFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-10-8-12(9-11(2)13(10)15)16-6-7-17-14(3,4)5/h8-9,16-17H,6-7H2,1-5H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine?
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine is sourced from PubChem (CID 107572142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).