2-bromo-4-chloro-N-pent-3-ynylaniline

C11H11BrClN — CID 104807292

IUPAC2-bromo-4-chloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClN/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8,14H,4,7H2,1H3
InChIKeyHZMSMZAXEKZWIT-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.93
Rot. Bonds3

About 2-bromo-4-chloro-N-pent-3-ynylaniline

2-bromo-4-chloro-N-pent-3-ynylaniline (PubChem CID 104807292) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-pent-3-ynylaniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-pent-3-ynylaniline
PubChem CID104807292
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC Name2-bromo-4-chloro-N-pent-3-ynylaniline
SMILESCC#CCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C11H11BrClN/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8,14H,4,7H2,1H3
InChIKeyHZMSMZAXEKZWIT-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-N-(2-fluoroethyl)aniline
CID 81270421
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
2-bromo-4-chloro-N-octylaniline
CID 81263323
2-bromo-4-chloro-N-decylaniline
CID 81271334
3-(2-bromo-4-chloroanilino)propan-1-ol
CID 80979319
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431
2-(2-bromo-4-chloroanilino)ethanesulfonamide
CID 114385115
3-(2-bromo-4-chloroanilino)-N-methylpropanamide
CID 81270766
2,4,6-trichloro-N-pent-3-ynylaniline
CID 104806201
2,3-dichloro-N-pent-3-ynylaniline
CID 104744100
2-bromo-4-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 81270991
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-pent-3-ynylaniline?
The IUPAC name of 2-bromo-4-chloro-N-pent-3-ynylaniline (CID 104807292) is 2-bromo-4-chloro-N-pent-3-ynylaniline.
What is the SMILES notation for 2-bromo-4-chloro-N-pent-3-ynylaniline?
The canonical SMILES for 2-bromo-4-chloro-N-pent-3-ynylaniline is CC#CCCNc1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-pent-3-ynylaniline?
The InChIKey is HZMSMZAXEKZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8,14H,4,7H2,1H3.
What are the key properties of 2-bromo-4-chloro-N-pent-3-ynylaniline?
2-bromo-4-chloro-N-pent-3-ynylaniline has a molecular weight of 272.57 g/mol, XLogP of 3.93, 3 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-pent-3-ynylaniline is sourced from PubChem (CID 104807292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).