7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

C14H20ClN3 — CID 45262674

IUPAC7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2ccc(C)c3c2C(CCC3)C1
InChIInChI=1S/C14H19N3.ClH/c1-9-5-6-11-8-17(14(15)16)7-10-3-2-4-12(9)13(10)11;/h5-6,10H,2-4,7-8H2,1H3,(H3,15,16);1H
InChIKeyVTLOZWRSJTWGQH-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.55
Rot. Bonds

About 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45262674) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45262674
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1Cc2ccc(C)c3c2C(CCC3)C1
InChIInChI=1S/C14H19N3.ClH/c1-9-5-6-11-8-17(14(15)16)7-10-3-2-4-12(9)13(10)11;/h5-6,10H,2-4,7-8H2,1H3,(H3,15,16);1H
InChIKeyVTLOZWRSJTWGQH-UHFFFAOYSA-N
XLogP2.55
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Debrisoquine
CID 2966
2,7,8-Trimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 10220615
2,8-dimethyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 9794964
7-ethyl-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 9837869
2,7-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 10130931
2,7-dimethyl-4-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 10220613
2,6-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 22386812
2-Ethyl-7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 24901520
2-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine
CID 24901523
3-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine
CID 24901524
4-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-amine
CID 24901525
[3-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]dimethylamine
CID 24901527

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45262674) is 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1Cc2ccc(C)c3c2C(CCC3)C1.
What is the InChIKey of 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is VTLOZWRSJTWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.ClH/c1-9-5-6-11-8-17(14(15)16)7-10-3-2-4-12(9)13(10)11;/h5-6,10H,2-4,7-8H2,1H3,(H3,15,16);1H.
What are the key properties of 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 265.79 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45262674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).