N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline

C21H22BrN — CID 144949165

IUPACN-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline
SMILESC=C/C=C(\C(=C)C)N(c1ccc(Br)cc1)c1ccccc1CC
InChIInChI=1S/C21H22BrN/c1-5-9-20(16(3)4)23(19-14-12-18(22)13-15-19)21-11-8-7-10-17(21)6-2/h5,7-15H,1,3,6H2,2,4H3/b20-9+
InChIKeyRKNGYOPKFZRIPR-AWQFTUOYSA-N
MW368.32 g/mol
LogP6.80
Rot. Bonds6

About N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline

N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline (PubChem CID 144949165) has the molecular formula C21H22BrN and a molecular weight of 368.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline
PubChem CID144949165
Molecular FormulaC21H22BrN
Molecular Weight368.32 g/mol
Exact Mass367.09
IUPAC NameN-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline
SMILESC=C/C=C(\C(=C)C)N(c1ccc(Br)cc1)c1ccccc1CC
InChIInChI=1S/C21H22BrN/c1-5-9-20(16(3)4)23(19-14-12-18(22)13-15-19)21-11-8-7-10-17(21)6-2/h5,7-15H,1,3,6H2,2,4H3/b20-9+
InChIKeyRKNGYOPKFZRIPR-AWQFTUOYSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline?
The IUPAC name of N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline (CID 144949165) is N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline?
The canonical SMILES for N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline is C=C/C=C(\C(=C)C)N(c1ccc(Br)cc1)c1ccccc1CC.
What is the InChIKey of N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline?
The InChIKey is RKNGYOPKFZRIPR-AWQFTUOYSA-N. The full InChI is InChI=1S/C21H22BrN/c1-5-9-20(16(3)4)23(19-14-12-18(22)13-15-19)21-11-8-7-10-17(21)6-2/h5,7-15H,1,3,6H2,2,4H3/b20-9+.
What are the key properties of N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline?
N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline has a molecular weight of 368.32 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-ethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline is sourced from PubChem (CID 144949165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).