2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline

C21H27N — CID 143451817

IUPAC2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline
SMILESCc1cc(/C=C\CCCCCc2ccccc2)c(C)cc1N
InChIInChI=1S/C21H27N/c1-17-16-21(22)18(2)15-20(17)14-10-5-3-4-7-11-19-12-8-6-9-13-19/h6,8-10,12-16H,3-5,7,11,22H2,1-2H3/b14-10-
InChIKeyNIJPDHITZJRGNE-UVTDQMKNSA-N
MW293.45 g/mol
LogP5.70
Rot. Bonds7

About 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline

2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline (PubChem CID 143451817) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline
PubChem CID143451817
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline
SMILESCc1cc(/C=C\CCCCCc2ccccc2)c(C)cc1N
InChIInChI=1S/C21H27N/c1-17-16-21(22)18(2)15-20(17)14-10-5-3-4-7-11-19-12-8-6-9-13-19/h6,8-10,12-16H,3-5,7,11,22H2,1-2H3/b14-10-
InChIKeyNIJPDHITZJRGNE-UVTDQMKNSA-N
XLogP5.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline?
The IUPAC name of 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline (CID 143451817) is 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline.
What is the SMILES notation for 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline?
The canonical SMILES for 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline is Cc1cc(/C=C\CCCCCc2ccccc2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline?
The InChIKey is NIJPDHITZJRGNE-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H27N/c1-17-16-21(22)18(2)15-20(17)14-10-5-3-4-7-11-19-12-8-6-9-13-19/h6,8-10,12-16H,3-5,7,11,22H2,1-2H3/b14-10-.
What are the key properties of 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline?
2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline has a molecular weight of 293.45 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[(Z)-7-phenylhept-1-enyl]aniline is sourced from PubChem (CID 143451817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).