N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline

C17H16BrNO2 — CID 126124848

IUPACN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(Br)cc(CNc2ccccc2)cc1OC
InChIInChI=1S/C17H16BrNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h1,4-8,10-11,19H,9,12H2,2H3
InChIKeyNYCOIXVVXYBBBT-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.08
Rot. Bonds6

About N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline

N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 126124848) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID126124848
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(Br)cc(CNc2ccccc2)cc1OC
InChIInChI=1S/C17H16BrNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h1,4-8,10-11,19H,9,12H2,2H3
InChIKeyNYCOIXVVXYBBBT-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126118933
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126128569
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloroaniline
CID 5135171
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline (CID 126124848) is N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1c(Br)cc(CNc2ccccc2)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is NYCOIXVVXYBBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h1,4-8,10-11,19H,9,12H2,2H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline?
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 346.22 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 126124848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).