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

C16H14BrNO — CID 28616119

IUPAC4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-2-11-19-16-6-4-3-5-13(16)12-18-15-9-7-14(17)8-10-15/h1,3-10,18H,11-12H2
InChIKeyJBFVHNWGAWFYFL-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.07
Rot. Bonds5

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

4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 28616119) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID28616119
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-2-11-19-16-6-4-3-5-13(16)12-18-15-9-7-14(17)8-10-15/h1,3-10,18H,11-12H2
InChIKeyJBFVHNWGAWFYFL-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.07
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-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
4-bromo-2,6-dichloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 28992975
N-[(2-prop-2-ynoxyphenyl)methyl]-1H-pyrazol-4-amine
CID 43539873
4-bromo-N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]aniline
CID 23851103
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103934218
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-chlorophenol
CID 107678212

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (CID 28616119) is 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccccc1CNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is JBFVHNWGAWFYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-2-11-19-16-6-4-3-5-13(16)12-18-15-9-7-14(17)8-10-15/h1,3-10,18H,11-12H2.
What are the key properties of 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 316.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 28616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).