N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide

C14H18N4O — CID 102713077

IUPACN-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H18N4O/c1-9-7-11-12(8-18-9)13(15)3-4-14(11)17-6-5-16-10(2)19/h3-4,7-8,17H,5-6,15H2,1-2H3,(H,16,19)
InChIKeyXUZLPQAFRHBYPT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.67
Rot. Bonds4

About N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide

N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide (PubChem CID 102713077) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
PubChem CID102713077
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc(N)c2cnc(C)cc12
InChIInChI=1S/C14H18N4O/c1-9-7-11-12(8-18-9)13(15)3-4-14(11)17-6-5-16-10(2)19/h3-4,7-8,17H,5-6,15H2,1-2H3,(H,16,19)
InChIKeyXUZLPQAFRHBYPT-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'}

Analyze N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
CID 102712947
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-2-methylbutan-1-ol
CID 102713445
N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570774
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
3-methyl-5-N-(1H-pyrazol-4-ylmethyl)isoquinoline-5,8-diamine
CID 102713215

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide (CID 102713077) is N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide is CC(=O)NCCNc1ccc(N)c2cnc(C)cc12.
What is the InChIKey of N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide?
The InChIKey is XUZLPQAFRHBYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-9-7-11-12(8-18-9)13(15)3-4-14(11)17-6-5-16-10(2)19/h3-4,7-8,17H,5-6,15H2,1-2H3,(H,16,19).
What are the key properties of N-[2-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide?
N-[2-[(8-amino-3-methylisoquinolin-5-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-[(8-amino-3-methylisoquinolin-5-yl)amino]ethyl]acetamide is sourced from PubChem (CID 102713077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).