N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline

C20H20BrN — CID 144788159

IUPACN-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN/c1-4-6-18(7-5-2)22(19-12-8-16(3)9-13-19)20-14-10-17(21)11-15-20/h4-15H,1H2,2-3H3/b7-5-,18-6+
InChIKeyOUUUJOGXTCPJBE-SRRQOFNWSA-N
MW354.29 g/mol
LogP6.54
Rot. Bonds5

About N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline

N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline (PubChem CID 144788159) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline
PubChem CID144788159
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC NameN-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN/c1-4-6-18(7-5-2)22(19-12-8-16(3)9-13-19)20-14-10-17(21)11-15-20/h4-15H,1H2,2-3H3/b7-5-,18-6+
InChIKeyOUUUJOGXTCPJBE-SRRQOFNWSA-N
XLogP6.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
CID 123816813
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]phenyl]phenyl]-N-phenylaniline
CID 155279550
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
CID 143613345
4-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-N-(4-methylphenyl)aniline
CID 88960776
4-ethyl-6-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-N-[(3E)-hexa-1,3-dien-3-yl]-6-N-(4-methylphenyl)-2-N-phenyl-8-propan-2-ylnaphthalene-2,6-diamine
CID 143959467
N-[(E)-but-2-en-2-yl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[(3E)-hexa-1,3,5-trien-3-yl]amino]phenyl]phenyl]aniline
CID 143515977
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
8-N,30-N-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5,19,19,33,33-hexamethyl-30-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-8-N-phenylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene-8,30-diamine
CID 142382487

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline?
The IUPAC name of N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline (CID 144788159) is N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline.
What is the SMILES notation for N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline?
The canonical SMILES for N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline is C=C/C=C(\C=C/C)N(c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline?
The InChIKey is OUUUJOGXTCPJBE-SRRQOFNWSA-N. The full InChI is InChI=1S/C20H20BrN/c1-4-6-18(7-5-2)22(19-12-8-16(3)9-13-19)20-14-10-17(21)11-15-20/h4-15H,1H2,2-3H3/b7-5-,18-6+.
What are the key properties of N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline?
N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline has a molecular weight of 354.29 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methylaniline is sourced from PubChem (CID 144788159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).