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

C9H7BrClN — CID 62140498

IUPAC4-bromo-2-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6,12H,5H2
InChIKeyRDNIPGBVCMUAFE-UHFFFAOYSA-N
MW244.52 g/mol
LogP3.15
Rot. Bonds2

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

4-bromo-2-chloro-N-prop-2-ynylaniline (PubChem CID 62140498) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-prop-2-ynylaniline
PubChem CID62140498
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name4-bromo-2-chloro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6,12H,5H2
InChIKeyRDNIPGBVCMUAFE-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

4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
2-(4-bromo-2-chloroanilino)ethanol
CID 43168185
4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 43347377
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43347207
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
4-bromo-2-chloro-N-methylsulfanylaniline
CID 143994558

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-prop-2-ynylaniline?
The IUPAC name of 4-bromo-2-chloro-N-prop-2-ynylaniline (CID 62140498) is 4-bromo-2-chloro-N-prop-2-ynylaniline.
What is the SMILES notation for 4-bromo-2-chloro-N-prop-2-ynylaniline?
The canonical SMILES for 4-bromo-2-chloro-N-prop-2-ynylaniline is C#CCNc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-prop-2-ynylaniline?
The InChIKey is RDNIPGBVCMUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6,12H,5H2.
What are the key properties of 4-bromo-2-chloro-N-prop-2-ynylaniline?
4-bromo-2-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 4-bromo-2-chloro-N-prop-2-ynylaniline is sourced from PubChem (CID 62140498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).