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

C20H21N — CID 143789857

IUPACN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C20H21N/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h4-16H,1H2,2-3H3/b11-5-,18-10+
InChIKeyHNWCCLFDEUFAIM-KGKPTHOVSA-N
MW275.40 g/mol
LogP5.78
Rot. Bonds5

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

N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline (PubChem CID 143789857) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
PubChem CID143789857
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
SMILESC=C/C=C(\C=C/C)N(c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C20H21N/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h4-16H,1H2,2-3H3/b11-5-,18-10+
InChIKeyHNWCCLFDEUFAIM-KGKPTHOVSA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.78
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-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline (CID 143789857) is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline is C=C/C=C(\C=C/C)N(c1ccccc1)c1cccc(C)c1.
What is the InChIKey of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline?
The InChIKey is HNWCCLFDEUFAIM-KGKPTHOVSA-N. The full InChI is InChI=1S/C20H21N/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h4-16H,1H2,2-3H3/b11-5-,18-10+.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline?
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline has a molecular weight of 275.40 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline is sourced from PubChem (CID 143789857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).