6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride

C17H16ClN — CID 3040228

IUPAC6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride
SMILESC#CCN1Cc2ccccc2-c2ccccc2C1.Cl
InChIInChI=1S/C17H15N.ClH/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18;/h1,3-10H,11-13H2;1H
InChIKeyPFMFPBDQWCQGNB-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.72
Rot. Bonds1

About 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride

6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride (PubChem CID 3040228) has the molecular formula C17H16ClN and a molecular weight of 269.78 g/mol. Its IUPAC name is 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride.

Molecular Properties

Compound Name6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride
PubChem CID3040228
Molecular FormulaC17H16ClN
Molecular Weight269.78 g/mol
Exact Mass269.10
IUPAC Name6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride
SMILESC#CCN1Cc2ccccc2-c2ccccc2C1.Cl
InChIInChI=1S/C17H15N.ClH/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18;/h1,3-10H,11-13H2;1H
InChIKeyPFMFPBDQWCQGNB-UHFFFAOYSA-N
XLogP3.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)acetamide
CID 52862501
8-methoxy-3-prop-2-ynyl-2,4-dihydro-1H-quinazoline
CID 175890130
2-prop-2-ynyl-3H-1,2-benzothiazole 1,1-dioxide
CID 118798202
1-prop-2-ynyl-4-xanthen-9-ylidenepiperidine
CID 141108468
5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)pentan-1-ol
CID 110923925
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
2-stannyl-3H-isoindol-1-one
CID 151195244
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
CID 12837762
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
CID 119768932

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride?
The IUPAC name of 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride (CID 3040228) is 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride.
What is the SMILES notation for 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride?
The canonical SMILES for 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride is C#CCN1Cc2ccccc2-c2ccccc2C1.Cl.
What is the InChIKey of 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride?
The InChIKey is PFMFPBDQWCQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N.ClH/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18;/h1,3-10H,11-13H2;1H.
What are the key properties of 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride?
6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride has a molecular weight of 269.78 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynyl-5,7-dihydrobenzo[d][2]benzazepine;hydrochloride is sourced from PubChem (CID 3040228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).