2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline

C14H10BrClN2 — CID 141453878

IUPAC2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C#Cc1cc(Br)ccc1N
InChIInChI=1S/C14H10BrClN2/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,17-18H2
InChIKeyJRCRSDDFZLLHNY-UHFFFAOYSA-N
MW321.61 g/mol
LogP3.67
Rot. Bonds

About 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline

2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline (PubChem CID 141453878) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline
PubChem CID141453878
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1C#Cc1cc(Br)ccc1N
InChIInChI=1S/C14H10BrClN2/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,17-18H2
InChIKeyJRCRSDDFZLLHNY-UHFFFAOYSA-N
XLogP3.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromobenzene-1,2-diamine;4-chlorobenzene-1,2-diamine
CID 158945320
3-(2-amino-5-bromophenyl)prop-2-yn-1-ol
CID 154573956
4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 130019487
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-bromo-2-N-(2,4-dichlorophenyl)benzene-1,2-diamine
CID 65343558
4-bromo-2-[(2,5-dichlorophenyl)-hydrazinylmethyl]aniline
CID 105263516
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
4-bromo-2-(4-chloro-2-methylphenoxy)aniline
CID 65342319
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
5-bromo-2-(2-phenylethynyl)aniline
CID 42642747
(5-bromo-2-chlorophenyl)-(2,5-dichlorophenyl)methanamine
CID 43378974
1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
CID 134273122

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline?
The IUPAC name of 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline (CID 141453878) is 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline.
What is the SMILES notation for 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline?
The canonical SMILES for 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline is Nc1ccc(Cl)cc1C#Cc1cc(Br)ccc1N.
What is the InChIKey of 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline?
The InChIKey is JRCRSDDFZLLHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,17-18H2.
What are the key properties of 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline?
2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline has a molecular weight of 321.61 g/mol, XLogP of 3.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline is sourced from PubChem (CID 141453878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).