N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline

C19H22BrNO2 — CID 146036282

IUPACN-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline
SMILESC/C=C/C(CCOc1cccc(Br)c1)Nc1ccc(OC)cc1
InChIInChI=1S/C19H22BrNO2/c1-3-5-16(21-17-8-10-18(22-2)11-9-17)12-13-23-19-7-4-6-15(20)14-19/h3-11,14,16,21H,12-13H2,1-2H3/b5-3+
InChIKeySNNPCJRDKUQXQO-HWKANZROSA-N
MW376.29 g/mol
LogP5.28
Rot. Bonds8

About N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline

N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline (PubChem CID 146036282) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline
PubChem CID146036282
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC NameN-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline
SMILESC/C=C/C(CCOc1cccc(Br)c1)Nc1ccc(OC)cc1
InChIInChI=1S/C19H22BrNO2/c1-3-5-16(21-17-8-10-18(22-2)11-9-17)12-13-23-19-7-4-6-15(20)14-19/h3-11,14,16,21H,12-13H2,1-2H3/b5-3+
InChIKeySNNPCJRDKUQXQO-HWKANZROSA-N
XLogP5.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.29
LogP ≤ 55.28
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline?
The IUPAC name of N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline (CID 146036282) is N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline.
What is the SMILES notation for N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline?
The canonical SMILES for N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline is C/C=C/C(CCOc1cccc(Br)c1)Nc1ccc(OC)cc1.
What is the InChIKey of N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline?
The InChIKey is SNNPCJRDKUQXQO-HWKANZROSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-3-5-16(21-17-8-10-18(22-2)11-9-17)12-13-23-19-7-4-6-15(20)14-19/h3-11,14,16,21H,12-13H2,1-2H3/b5-3+.
What are the key properties of N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline?
N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline has a molecular weight of 376.29 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-bromophenoxy)hex-4-en-3-yl]-4-methoxyaniline is sourced from PubChem (CID 146036282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).