2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide

C12H17N3O — CID 63054697

IUPAC2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide
SMILESNC(=O)C(N)CCN1Cc2ccccc2C1
InChIInChI=1S/C12H17N3O/c13-11(12(14)16)5-6-15-7-9-3-1-2-4-10(9)8-15/h1-4,11H,5-8,13H2,(H2,14,16)
InChIKeyCDRWETSMZATTHM-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.20
Rot. Bonds4

About 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide

2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide (PubChem CID 63054697) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide.

Molecular Properties

Compound Name2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide
PubChem CID63054697
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide
SMILESNC(=O)C(N)CCN1Cc2ccccc2C1
InChIInChI=1S/C12H17N3O/c13-11(12(14)16)5-6-15-7-9-3-1-2-4-10(9)8-15/h1-4,11H,5-8,13H2,(H2,14,16)
InChIKeyCDRWETSMZATTHM-UHFFFAOYSA-N
XLogP0.20
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
2-amino-4-[4-(2-fluorophenyl)piperazin-1-yl]butanamide
CID 63030253
2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 63152635
4-(10,12-dihydro-5H-benzo[d][2]benzazocin-11-yl)butan-2-amine
CID 57373865
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
CID 63055046
2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylbutanamide
CID 62231177
2-amino-3-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 64788964
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
3-(1,3-dihydroisoindol-2-yl)propanehydrazide
CID 63572405
4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide?
The IUPAC name of 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide (CID 63054697) is 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide.
What is the SMILES notation for 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide?
The canonical SMILES for 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide is NC(=O)C(N)CCN1Cc2ccccc2C1.
What is the InChIKey of 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide?
The InChIKey is CDRWETSMZATTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-11(12(14)16)5-6-15-7-9-3-1-2-4-10(9)8-15/h1-4,11H,5-8,13H2,(H2,14,16).
What are the key properties of 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide?
2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide has a molecular weight of 219.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-dihydroisoindol-2-yl)butanamide is sourced from PubChem (CID 63054697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).