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

C35H40BrCl4N — CID 160821911

IUPAC1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene
SMILESCC(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/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
InChIKeySFQSICFKAOPMSY-UHFFFAOYSA-N
MW696.43 g/mol
LogP12.82
Rot. Bonds2

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

1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene (PubChem CID 160821911) has the molecular formula C35H40BrCl4N and a molecular weight of 696.43 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.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene
PubChem CID160821911
Molecular FormulaC35H40BrCl4N
Molecular Weight696.43 g/mol
Exact Mass693.11
IUPAC Name1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene
SMILESCC(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/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
InChIKeySFQSICFKAOPMSY-UHFFFAOYSA-N
XLogP12.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.43
LogP ≤ 512.82
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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Related Compounds

Aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
CID 161226216
Aniline;1-bromo-2,3-dichlorobenzene;1,3-dibenzyl-2-chlorobenzene
CID 161954614
1-Bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
CID 165020024
1-Bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide
CID 167626083
1-(3-Bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide
CID 167636666
1-Bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene
CID 167674794
CID 167687064
CID 167687064
1-Tert-butyl-4-[[3-[(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)methyl]-5-chlorophenyl]methyl]-2,3,5,6-tetradeuteriobenzene;4-tert-butyl-2,3,5,6-tetradeuterioaniline;1,3-dibromo-5-chlorobenzene
CID 168401510

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?
The IUPAC name of 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene (CID 160821911) is 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene.
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?
The canonical SMILES for 1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene is 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?
The InChIKey is SFQSICFKAOPMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2.C10H15N.C7H5BrCl2/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.
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?
1-bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene has a molecular weight of 696.43 g/mol, XLogP of 12.82, 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 is sourced from PubChem (CID 160821911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).