3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane

C18H29N — CID 167466821

IUPAC3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
SMILESCC.CC.CC#CCN1CCc2ccccc2CC1
InChIInChI=1S/C14H17N.2C2H6/c1-2-3-10-15-11-8-13-6-4-5-7-14(13)9-12-15;2*1-2/h4-7H,8-12H2,1H3;2*1-2H3
InChIKeyBSRPDYPRXCCPCR-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.16
Rot. Bonds1

About 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane

3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane (PubChem CID 167466821) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane.

Molecular Properties

Compound Name3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
PubChem CID167466821
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
SMILESCC.CC.CC#CCN1CCc2ccccc2CC1
InChIInChI=1S/C14H17N.2C2H6/c1-2-3-10-15-11-8-13-6-4-5-7-14(13)9-12-15;2*1-2/h4-7H,8-12H2,1H3;2*1-2H3
InChIKeyBSRPDYPRXCCPCR-UHFFFAOYSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane with MolForge

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Launch Full Analysis

Related Compounds

1-benzhydryl-4-but-2-ynylpiperazine
CID 20795218
3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide
CID 66610087
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
CID 71792776
3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 105343804
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-[3-(2,4-dichlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinoline
CID 68919281
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
CID 71792780
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-ol
CID 115873112
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?
The IUPAC name of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane (CID 167466821) is 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane.
What is the SMILES notation for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?
The canonical SMILES for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane is CC.CC.CC#CCN1CCc2ccccc2CC1.
What is the InChIKey of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?
The InChIKey is BSRPDYPRXCCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.2C2H6/c1-2-3-10-15-11-8-13-6-4-5-7-14(13)9-12-15;2*1-2/h4-7H,8-12H2,1H3;2*1-2H3.
What are the key properties of 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane?
3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane has a molecular weight of 259.44 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane is sourced from PubChem (CID 167466821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).