2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline

C17H19BrClNO — CID 103478542

IUPAC2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C17H19BrClNO/c1-3-11-21-14-9-7-13(8-10-14)12(2)20-16-6-4-5-15(19)17(16)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyFHNSZHHGHLNQEI-UHFFFAOYSA-N
MW368.70 g/mol
LogP6.06
Rot. Bonds6

About 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline

2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline (PubChem CID 103478542) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline
PubChem CID103478542
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline
SMILESCCCOc1ccc(C(C)Nc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C17H19BrClNO/c1-3-11-21-14-9-7-13(8-10-14)12(2)20-16-6-4-5-15(19)17(16)18/h4-10,12,20H,3,11H2,1-2H3
InChIKeyFHNSZHHGHLNQEI-UHFFFAOYSA-N
XLogP6.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 107630254
2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43109686
2,5-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43108494
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
2-bromo-3-chloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 103478545
N-[1-(4-chlorophenyl)ethyl]-2-propoxyaniline
CID 43682265
2-bromo-3-chloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
CID 103477852
3-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-methylaniline
CID 107630164
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-3-chloroaniline
CID 103478235
[4-[1-(2-bromo-3-chloroanilino)ethyl]phenyl]urea
CID 103478127
2-bromo-3-chloro-N-propan-2-ylaniline
CID 103478632
3-[1-(2-bromo-3-chloroanilino)ethyl]phenol
CID 103477986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline (CID 103478542) is 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline is CCCOc1ccc(C(C)Nc2cccc(Cl)c2Br)cc1.
What is the InChIKey of 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
The InChIKey is FHNSZHHGHLNQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-11-21-14-9-7-13(8-10-14)12(2)20-16-6-4-5-15(19)17(16)18/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline?
2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline has a molecular weight of 368.70 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[1-(4-propoxyphenyl)ethyl]aniline is sourced from PubChem (CID 103478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).