2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline

C18H21BrClN — CID 81269540

IUPAC2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
SMILESCCCCc1ccc(C(C)Nc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C18H21BrClN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-18-12-16(20)10-11-17(18)19/h6-13,21H,3-5H2,1-2H3
InChIKeyCCEQKKNRKHBHKH-UHFFFAOYSA-N
MW366.73 g/mol
LogP6.62
Rot. Bonds6

About 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline

2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline (PubChem CID 81269540) has the molecular formula C18H21BrClN and a molecular weight of 366.73 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
PubChem CID81269540
Molecular FormulaC18H21BrClN
Molecular Weight366.73 g/mol
Exact Mass365.05
IUPAC Name2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
SMILESCCCCc1ccc(C(C)Nc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C18H21BrClN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-18-12-16(20)10-11-17(18)19/h6-13,21H,3-5H2,1-2H3
InChIKeyCCEQKKNRKHBHKH-UHFFFAOYSA-N
XLogP6.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43119123
N-[1-(4-butylphenyl)ethyl]-2,3-dichloroaniline
CID 63421765
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
CID 81269412
2,5-dibromo-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43736754
2-bromo-5-chloro-N-undecan-6-ylaniline
CID 81264421
2-bromo-5-chloro-N-(1-naphthalen-2-ylethyl)aniline
CID 81268026
2-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 81271462
2-bromo-5-chloro-N-heptan-4-ylaniline
CID 81264426
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-methylaniline
CID 43097085
2,4-dichloro-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43104033
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline?
The IUPAC name of 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline (CID 81269540) is 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline.
What is the SMILES notation for 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline?
The canonical SMILES for 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline is CCCCc1ccc(C(C)Nc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline?
The InChIKey is CCEQKKNRKHBHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-18-12-16(20)10-11-17(18)19/h6-13,21H,3-5H2,1-2H3.
What are the key properties of 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline?
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline has a molecular weight of 366.73 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline is sourced from PubChem (CID 81269540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).