1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane

C36H44BrCl4N — CID 165020024

IUPAC1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
SMILESC.CC(C)(C)c1ccc(N)cc1.Cc1cc(Cl)c(Cl)c(Br)c1.Cc1cc(Cl)c(Cl)c(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H20Cl2.C10H15N.C7H5BrCl2.CH4/c1-12-9-14(17(20)16(19)10-12)11-13-5-7-15(8-6-13)18(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-4-2-5(8)7(10)6(9)3-4;/h5-10H,11H2,1-4H3;4-7H,11H2,1-3H3;2-3H,1H3;1H4
InChIKeyLAFCCNCAWVUJLQ-UHFFFAOYSA-N
MW712.47 g/mol
LogP13.46
Rot. Bonds2

About 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane

1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane (PubChem CID 165020024) has the molecular formula C36H44BrCl4N and a molecular weight of 712.47 g/mol. Its IUPAC name is 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
PubChem CID165020024
Molecular FormulaC36H44BrCl4N
Molecular Weight712.47 g/mol
Exact Mass709.14
IUPAC Name1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
SMILESC.CC(C)(C)c1ccc(N)cc1.Cc1cc(Cl)c(Cl)c(Br)c1.Cc1cc(Cl)c(Cl)c(Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H20Cl2.C10H15N.C7H5BrCl2.CH4/c1-12-9-14(17(20)16(19)10-12)11-13-5-7-15(8-6-13)18(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-4-2-5(8)7(10)6(9)3-4;/h5-10H,11H2,1-4H3;4-7H,11H2,1-3H3;2-3H,1H3;1H4
InChIKeyLAFCCNCAWVUJLQ-UHFFFAOYSA-N
XLogP13.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.47
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane?
The IUPAC name of 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane (CID 165020024) is 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane.
What is the SMILES notation for 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane?
The canonical SMILES for 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane is C.CC(C)(C)c1ccc(N)cc1.Cc1cc(Cl)c(Cl)c(Br)c1.Cc1cc(Cl)c(Cl)c(Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane?
The InChIKey is LAFCCNCAWVUJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2.C10H15N.C7H5BrCl2.CH4/c1-12-9-14(17(20)16(19)10-12)11-13-5-7-15(8-6-13)18(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-4-2-5(8)7(10)6(9)3-4;/h5-10H,11H2,1-4H3;4-7H,11H2,1-3H3;2-3H,1H3;1H4.
What are the key properties of 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane?
1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane has a molecular weight of 712.47 g/mol, XLogP of 13.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane is sourced from PubChem (CID 165020024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).