4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol

C14H12BrClN2O3 — CID 82775828

IUPAC4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
SMILESCC(Nc1ccc(O)cc1[N+](=O)[O-])c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-8(11-4-2-9(15)6-12(11)16)17-13-5-3-10(19)7-14(13)18(20)21/h2-8,17,19H,1H3
InChIKeyITLJHNZJUWOKHH-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.89
Rot. Bonds4

About 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol

4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol (PubChem CID 82775828) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
PubChem CID82775828
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
SMILESCC(Nc1ccc(O)cc1[N+](=O)[O-])c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-8(11-4-2-9(15)6-12(11)16)17-13-5-3-10(19)7-14(13)18(20)21/h2-8,17,19H,1H3
InChIKeyITLJHNZJUWOKHH-UHFFFAOYSA-N
XLogP4.89
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352
2,5-dibromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]aniline
CID 82774723
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol?
The IUPAC name of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol (CID 82775828) is 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol.
What is the SMILES notation for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol?
The canonical SMILES for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol is CC(Nc1ccc(O)cc1[N+](=O)[O-])c1ccc(Br)cc1Cl.
What is the InChIKey of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol?
The InChIKey is ITLJHNZJUWOKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8(11-4-2-9(15)6-12(11)16)17-13-5-3-10(19)7-14(13)18(20)21/h2-8,17,19H,1H3.
What are the key properties of 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol?
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol has a molecular weight of 371.62 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol is sourced from PubChem (CID 82775828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).