N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine

C28H33N — CID 145199812

IUPACN-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine
SMILESCCNCCCc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33N/c1-4-27(24-11-7-6-8-12-24)28(25-17-13-22(3)14-18-25)26-19-15-23(16-20-26)10-9-21-29-5-2/h6-8,11-20,29H,4-5,9-10,21H2,1-3H3/b28-27-
InChIKeyCLUMYQLGBYDDJH-DQSJHHFOSA-N
MW383.58 g/mol
LogP6.91
Rot. Bonds9

About N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine

N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine (PubChem CID 145199812) has the molecular formula C28H33N and a molecular weight of 383.58 g/mol. Its IUPAC name is N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine
PubChem CID145199812
Molecular FormulaC28H33N
Molecular Weight383.58 g/mol
Exact Mass383.26
IUPAC NameN-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine
SMILESCCNCCCc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H33N/c1-4-27(24-11-7-6-8-12-24)28(25-17-13-22(3)14-18-25)26-19-15-23(16-20-26)10-9-21-29-5-2/h6-8,11-20,29H,4-5,9-10,21H2,1-3H3/b28-27-
InChIKeyCLUMYQLGBYDDJH-DQSJHHFOSA-N
XLogP6.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine?
The IUPAC name of N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine (CID 145199812) is N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine is CCNCCCc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine?
The InChIKey is CLUMYQLGBYDDJH-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H33N/c1-4-27(24-11-7-6-8-12-24)28(25-17-13-22(3)14-18-25)26-19-15-23(16-20-26)10-9-21-29-5-2/h6-8,11-20,29H,4-5,9-10,21H2,1-3H3/b28-27-.
What are the key properties of N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine?
N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine has a molecular weight of 383.58 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenyl]propan-1-amine is sourced from PubChem (CID 145199812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).