4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline

C16H14BrNO — CID 82867360

IUPAC4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H14BrNO/c1-19-16-12-14(9-10-15(16)17)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3
InChIKeyABOIWANOUMLDQN-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.92
Rot. Bonds3

About 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline

4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 82867360) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
PubChem CID82867360
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H14BrNO/c1-19-16-12-14(9-10-15(16)17)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3
InChIKeyABOIWANOUMLDQN-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.92
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

2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 63492916
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
(4-bromo-3-methoxyphenyl)hydrazine
CID 54372982

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline (CID 82867360) is 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline is COc1cc(NCC#Cc2ccccc2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is ABOIWANOUMLDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-19-16-12-14(9-10-15(16)17)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline?
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 316.20 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 82867360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).