N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine

C22H27NO — CID 91063659

IUPACN-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C22H27NO/c1-3-4-15-23(2)16-9-13-20-19-11-6-5-10-18(19)17-24-22-14-8-7-12-21(20)22/h5-8,10-14H,3-4,9,15-17H2,1-2H3
InChIKeyPQCVVEGNCNOFIK-UHFFFAOYSA-N
MW321.46 g/mol
LogP5.13
Rot. Bonds6

About N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine

N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine (PubChem CID 91063659) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine
PubChem CID91063659
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC NameN-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C22H27NO/c1-3-4-15-23(2)16-9-13-20-19-11-6-5-10-18(19)17-24-22-14-8-7-12-21(20)22/h5-8,10-14H,3-4,9,15-17H2,1-2H3
InChIKeyPQCVVEGNCNOFIK-UHFFFAOYSA-N
XLogP5.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine?
The IUPAC name of N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine (CID 91063659) is N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine is CCCCN(C)CCC=C1c2ccccc2COc2ccccc21.
What is the InChIKey of N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine?
The InChIKey is PQCVVEGNCNOFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-3-4-15-23(2)16-9-13-20-19-11-6-5-10-18(19)17-24-22-14-8-7-12-21(20)22/h5-8,10-14H,3-4,9,15-17H2,1-2H3.
What are the key properties of N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine?
N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine has a molecular weight of 321.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-N-methylbutan-1-amine is sourced from PubChem (CID 91063659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).