2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride

C18H23Cl2N3O — CID 119946558

IUPAC2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O.2ClH/c19-17-8-4-3-7-16(17)18(22)20-10-12-21-11-9-14-5-1-2-6-15(14)13-21;;/h1-8H,9-13,19H2,(H,20,22);2*1H
InChIKeySSRMPIMSZSFUCE-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.90
Rot. Bonds4

About 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride

2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride (PubChem CID 119946558) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
PubChem CID119946558
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O.2ClH/c19-17-8-4-3-7-16(17)18(22)20-10-12-21-11-9-14-5-1-2-6-15(14)13-21;;/h1-8H,9-13,19H2,(H,20,22);2*1H
InChIKeySSRMPIMSZSFUCE-UHFFFAOYSA-N
XLogP2.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
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CID 119947504
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 78851426
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119850099
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 55611498
2-amino-N-(5-piperidin-1-ylpentyl)benzamide
CID 119947207
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride (CID 119946558) is 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride?
The InChIKey is SSRMPIMSZSFUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c19-17-8-4-3-7-16(17)18(22)20-10-12-21-11-9-14-5-1-2-6-15(14)13-21;;/h1-8H,9-13,19H2,(H,20,22);2*1H.
What are the key properties of 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride?
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride is sourced from PubChem (CID 119946558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).