3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide

C11H15ClIN — CID 66610087

IUPAC3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide
SMILESClCN1CCc2ccccc2CC1.I
InChIInChI=1S/C11H14ClN.HI/c12-9-13-7-5-10-3-1-2-4-11(10)6-8-13;/h1-4H,5-9H2;1H
InChIKeyYXNCGAWQWLOOPT-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.90
Rot. Bonds1

About 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide

3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide (PubChem CID 66610087) has the molecular formula C11H15ClIN and a molecular weight of 323.61 g/mol. Its IUPAC name is 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide.

Molecular Properties

Compound Name3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide
PubChem CID66610087
Molecular FormulaC11H15ClIN
Molecular Weight323.61 g/mol
Exact Mass322.99
IUPAC Name3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide
SMILESClCN1CCc2ccccc2CC1.I
InChIInChI=1S/C11H14ClN.HI/c12-9-13-7-5-10-3-1-2-4-11(10)6-8-13;/h1-4H,5-9H2;1H
InChIKeyYXNCGAWQWLOOPT-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-(chloromethyl)-2,3-dihydroindole
CID 59108457
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-ol
CID 115873112
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
CID 167466821
3-(9-bromononyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 105343804
1-(chloromethyl)piperidin-4-one
CID 53403090

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide?
The IUPAC name of 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide (CID 66610087) is 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide.
What is the SMILES notation for 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide?
The canonical SMILES for 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide is ClCN1CCc2ccccc2CC1.I.
What is the InChIKey of 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide?
The InChIKey is YXNCGAWQWLOOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN.HI/c12-9-13-7-5-10-3-1-2-4-11(10)6-8-13;/h1-4H,5-9H2;1H.
What are the key properties of 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide?
3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide has a molecular weight of 323.61 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydroiodide is sourced from PubChem (CID 66610087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).