4-bromo-N-but-3-ynyl-2,3-dichloroaniline

C10H8BrCl2N — CID 107788934

IUPAC4-bromo-N-but-3-ynyl-2,3-dichloroaniline
SMILESC#CCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H8BrCl2N/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h1,4-5,14H,3,6H2
InChIKeyQLMZOEWJWSURJV-UHFFFAOYSA-N
MW292.99 g/mol
LogP4.19
Rot. Bonds3

About 4-bromo-N-but-3-ynyl-2,3-dichloroaniline

4-bromo-N-but-3-ynyl-2,3-dichloroaniline (PubChem CID 107788934) has the molecular formula C10H8BrCl2N and a molecular weight of 292.99 g/mol. Its IUPAC name is 4-bromo-N-but-3-ynyl-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-but-3-ynyl-2,3-dichloroaniline
PubChem CID107788934
Molecular FormulaC10H8BrCl2N
Molecular Weight292.99 g/mol
Exact Mass290.92
IUPAC Name4-bromo-N-but-3-ynyl-2,3-dichloroaniline
SMILESC#CCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H8BrCl2N/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h1,4-5,14H,3,6H2
InChIKeyQLMZOEWJWSURJV-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.99
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
4-bromo-N-but-3-ynyl-2-fluoro-3-methylaniline
CID 131160322
4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
CID 114001623
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
4-bromo-2,3-dichloro-N-(2-pyridin-4-ylethyl)aniline
CID 114001741
4-bromo-2,3-dichloro-N-prop-2-enylaniline
CID 107789045
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
1-(4-bromo-2,3-dichloroanilino)-2-methylpropan-2-ol
CID 107788903
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
4-bromo-2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 107789141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-3-ynyl-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-but-3-ynyl-2,3-dichloroaniline (CID 107788934) is 4-bromo-N-but-3-ynyl-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-but-3-ynyl-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-but-3-ynyl-2,3-dichloroaniline is C#CCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-N-but-3-ynyl-2,3-dichloroaniline?
The InChIKey is QLMZOEWJWSURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl2N/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h1,4-5,14H,3,6H2.
What are the key properties of 4-bromo-N-but-3-ynyl-2,3-dichloroaniline?
4-bromo-N-but-3-ynyl-2,3-dichloroaniline has a molecular weight of 292.99 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-3-ynyl-2,3-dichloroaniline is sourced from PubChem (CID 107788934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).