2-bromo-4-chloro-N-prop-2-ynylaniline

C9H7BrClN — CID 80979911

IUPAC2-bromo-4-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(11)6-8(9)10/h1,3-4,6,12H,5H2
InChIKeyVWYNZPNMAIAATK-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.15
Rot. Bonds2

About 2-bromo-4-chloro-N-prop-2-ynylaniline

2-bromo-4-chloro-N-prop-2-ynylaniline (PubChem CID 80979911) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-prop-2-ynylaniline
PubChem CID80979911
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name2-bromo-4-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(11)6-8(9)10/h1,3-4,6,12H,5H2
InChIKeyVWYNZPNMAIAATK-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
4-bromo-2-chloro-N-prop-2-ynylaniline
CID 62140498
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
2-bromo-4-chloro-N-pent-3-ynylaniline
CID 104807292
2-bromo-4-chloro-N-(2-fluoroethyl)aniline
CID 81270421
2-bromo-4-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 81270991
2-bromo-4-chloro-N-octylaniline
CID 81263323
2-bromo-4-chloro-N-decylaniline
CID 81271334
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
3-(2-bromo-4-chloroanilino)propan-1-ol
CID 80979319
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880
N'-(2-bromo-4-chlorophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442489

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-prop-2-ynylaniline?
The IUPAC name of 2-bromo-4-chloro-N-prop-2-ynylaniline (CID 80979911) is 2-bromo-4-chloro-N-prop-2-ynylaniline.
What is the SMILES notation for 2-bromo-4-chloro-N-prop-2-ynylaniline?
The canonical SMILES for 2-bromo-4-chloro-N-prop-2-ynylaniline is C#CCNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-prop-2-ynylaniline?
The InChIKey is VWYNZPNMAIAATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(11)6-8(9)10/h1,3-4,6,12H,5H2.
What are the key properties of 2-bromo-4-chloro-N-prop-2-ynylaniline?
2-bromo-4-chloro-N-prop-2-ynylaniline has a molecular weight of 244.52 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-prop-2-ynylaniline is sourced from PubChem (CID 80979911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).