N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide

C14H18N4O — CID 82570774

IUPACN-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C14H18N4O/c1-9-8-12-11(4-3-5-13(12)15)14(18-9)17-7-6-16-10(2)19/h3-5,8H,6-7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHAIQKPDZBZIUFM-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.67
Rot. Bonds4

About N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide

N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide (PubChem CID 82570774) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide
PubChem CID82570774
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(C)cc2c(N)cccc12
InChIInChI=1S/C14H18N4O/c1-9-8-12-11(4-3-5-13(12)15)14(18-9)17-7-6-16-10(2)19/h3-5,8H,6-7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHAIQKPDZBZIUFM-UHFFFAOYSA-N
XLogP1.67
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-3-methylisoquinoline-1,5-diamine
CID 82570736
ethyl 2-[(5-amino-3-methylisoquinolin-1-yl)amino]acetate
CID 82570776
N-[2-[(3-amino-6-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 79021592
N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
CID 102713077
N-[4-[(3-amino-6-methyl-2-pyridinyl)amino]butyl]acetamide
CID 82331581
N-[2-[(6-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 60876058
6-(2-acetamidoethylamino)-5-aminopyridine-2-carboxamide
CID 114405486
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
N-[2-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 110430172
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70932286
4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 68569057
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide (CID 82570774) is N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nc(C)cc2c(N)cccc12.
What is the InChIKey of N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide?
The InChIKey is HAIQKPDZBZIUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9-8-12-11(4-3-5-13(12)15)14(18-9)17-7-6-16-10(2)19/h3-5,8H,6-7,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide?
N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide has a molecular weight of 258.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide is sourced from PubChem (CID 82570774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).