N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide

C12H17N3O — CID 103998692

IUPACN-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H17N3O/c13-4-1-5-15-12(16)9-2-3-10-7-14-8-11(10)6-9/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16)
InChIKeyXYCBOJXISUQZJO-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.37
Rot. Bonds4

About N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide

N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998692) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998692
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNCCCNC(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H17N3O/c13-4-1-5-15-12(16)9-2-3-10-7-14-8-11(10)6-9/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16)
InChIKeyXYCBOJXISUQZJO-UHFFFAOYSA-N
XLogP0.37
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide 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

N-pent-4-enyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 114264864
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
CID 103999025
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998665
N-(4-aminobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732460
N-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998667
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-methylbutanoic acid
CID 103999197
N-(2-methylpropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 82171853
N-(3-aminopropyl)naphthalene-2-carboxamide
CID 24691516
N-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489069
N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999158
N-[2-(cyclopenten-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 106175471
N-[2-(dimethylamino)-2-oxoethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997919

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998692) is N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide is NCCCNC(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is XYCBOJXISUQZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-4-1-5-15-12(16)9-2-3-10-7-14-8-11(10)6-9/h2-3,6,14H,1,4-5,7-8,13H2,(H,15,16).
What are the key properties of N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide?
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 219.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).