N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine

C32H39NO — CID 54186579

IUPACN-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine
SMILESCN(CCC=C1OC2C=CC=CC2=Cc2ccccc21)CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39NO/c1-32(2,3)28-20-18-25(19-21-28)12-9-10-22-33(4)23-11-17-31-29-15-7-5-13-26(29)24-27-14-6-8-16-30(27)34-31/h5-8,13-21,24,30H,9-12,22-23H2,1-4H3
InChIKeyPFNBLDSKFQUQGG-UHFFFAOYSA-N
MW453.67 g/mol
LogP7.58
Rot. Bonds8

About N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine

N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine (PubChem CID 54186579) has the molecular formula C32H39NO and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine
PubChem CID54186579
Molecular FormulaC32H39NO
Molecular Weight453.67 g/mol
Exact Mass453.30
IUPAC NameN-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine
SMILESCN(CCC=C1OC2C=CC=CC2=Cc2ccccc21)CCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H39NO/c1-32(2,3)28-20-18-25(19-21-28)12-9-10-22-33(4)23-11-17-31-29-15-7-5-13-26(29)24-27-14-6-8-16-30(27)34-31/h5-8,13-21,24,30H,9-12,22-23H2,1-4H3
InChIKeyPFNBLDSKFQUQGG-UHFFFAOYSA-N
XLogP7.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine?
The IUPAC name of N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine (CID 54186579) is N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine?
The canonical SMILES for N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine is CN(CCC=C1OC2C=CC=CC2=Cc2ccccc21)CCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine?
The InChIKey is PFNBLDSKFQUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO/c1-32(2,3)28-20-18-25(19-21-28)12-9-10-22-33(4)23-11-17-31-29-15-7-5-13-26(29)24-27-14-6-8-16-30(27)34-31/h5-8,13-21,24,30H,9-12,22-23H2,1-4H3.
What are the key properties of N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine?
N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine has a molecular weight of 453.67 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 54186579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).