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

C17H16BrNO2 — CID 126128569

IUPACN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
SMILESC#CCOc1ccc(CNc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h1,4-9,11,19H,10,12H2,2H3
InChIKeyZSIGNNKUDDNRTC-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.08
Rot. Bonds6

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

N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline (PubChem CID 126128569) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
PubChem CID126128569
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
SMILESC#CCOc1ccc(CNc2ccc(OC)cc2)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h1,4-9,11,19H,10,12H2,2H3
InChIKeyZSIGNNKUDDNRTC-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126381021
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126115833
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
1-[3-bromo-4-[2-(4-methoxyphenyl)ethoxy]phenyl]-N-methylmethanamine
CID 65430834
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
3,4-dichloro-N-[(3-ethoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126201652
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121410
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline (CID 126128569) is N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline is C#CCOc1ccc(CNc2ccc(OC)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
The InChIKey is ZSIGNNKUDDNRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h1,4-9,11,19H,10,12H2,2H3.
What are the key properties of N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline?
N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline 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-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 126128569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).