4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

C16H13BrClNO — CID 103601552

IUPAC4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-13-7-8-14(17)15(18)10-13/h1,3-8,10,19H,9,11H2
InChIKeyHIHWMHVXOYRSMP-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.73
Rot. Bonds5

About 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 103601552) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID103601552
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-13-7-8-14(17)15(18)10-13/h1,3-8,10,19H,9,11H2
InChIKeyHIHWMHVXOYRSMP-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28616119
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
CID 107678212
2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225
2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43758083
3,4-dichloro-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23996472
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43539873
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 107572613
4-bromo-N-[(2-ethoxyphenyl)methyl]-3-methylaniline
CID 28546731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (CID 103601552) is 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccccc1CNc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is HIHWMHVXOYRSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-13-7-8-14(17)15(18)10-13/h1,3-8,10,19H,9,11H2.
What are the key properties of 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 350.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 103601552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).