3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine

C20H21N — CID 163999897

IUPAC3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine
SMILESCCC#CCN1C2=C(C=Cc3ccccc31)CC(C)C=C2
InChIInChI=1S/C20H21N/c1-3-4-7-14-21-19-9-6-5-8-17(19)11-12-18-15-16(2)10-13-20(18)21/h5-6,8-13,16H,3,14-15H2,1-2H3
InChIKeyUIBBUFCPNLNZGZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.78
Rot. Bonds1

About 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine

3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine (PubChem CID 163999897) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine
PubChem CID163999897
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine
SMILESCCC#CCN1C2=C(C=Cc3ccccc31)CC(C)C=C2
InChIInChI=1S/C20H21N/c1-3-4-7-14-21-19-9-6-5-8-17(19)11-12-18-15-16(2)10-13-20(18)21/h5-6,8-13,16H,3,14-15H2,1-2H3
InChIKeyUIBBUFCPNLNZGZ-UHFFFAOYSA-N
XLogP4.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine (CID 163999897) is 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine is CCC#CCN1C2=C(C=Cc3ccccc31)CC(C)C=C2.
What is the InChIKey of 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine?
The InChIKey is UIBBUFCPNLNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-3-4-7-14-21-19-9-6-5-8-17(19)11-12-18-15-16(2)10-13-20(18)21/h5-6,8-13,16H,3,14-15H2,1-2H3.
What are the key properties of 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine?
3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine has a molecular weight of 275.40 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 163999897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).