2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline

C18H21Br2N — CID 63427633

IUPAC2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21Br2N/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3
InChIKeyKBBFNNAUAWKUIP-UHFFFAOYSA-N
MW411.18 g/mol
LogP6.68
Rot. Bonds3

About 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline

2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline (PubChem CID 63427633) has the molecular formula C18H21Br2N and a molecular weight of 411.18 g/mol. Its IUPAC name is 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
PubChem CID63427633
Molecular FormulaC18H21Br2N
Molecular Weight411.18 g/mol
Exact Mass409.00
IUPAC Name2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1Br)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21Br2N/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3
InChIKeyKBBFNNAUAWKUIP-UHFFFAOYSA-N
XLogP6.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.18
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094
2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43780861
2,4-dibromo-N-[1-(3,4-dichlorophenyl)ethyl]aniline
CID 43683136
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
5-bromo-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43729368
N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43716632
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
3-N-(2,4-dibromophenyl)butane-2,3-diamine
CID 126982948
N-[1-(4-tert-butylphenyl)ethyl]-2,5-difluoroaniline
CID 43106797

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline?
The IUPAC name of 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline (CID 63427633) is 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline is CC(Nc1ccc(Br)cc1Br)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline?
The InChIKey is KBBFNNAUAWKUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2N/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3.
What are the key properties of 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline?
2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline has a molecular weight of 411.18 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline is sourced from PubChem (CID 63427633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).