4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide

C13H18N2O3 — CID 110185473

IUPAC4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
SMILESNC(=O)CCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c14-13(16)6-3-7-15-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,15H,3,6-9H2,(H2,14,16)
InChIKeyYZTDMMHZXBPPKP-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.68
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide (PubChem CID 110185473) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
PubChem CID110185473
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
SMILESNC(=O)CCCNCC1COc2ccccc2O1
InChIInChI=1S/C13H18N2O3/c14-13(16)6-3-7-15-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,15H,3,6-9H2,(H2,14,16)
InChIKeyYZTDMMHZXBPPKP-UHFFFAOYSA-N
XLogP0.68
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
4-(2,3-dihydro-1-benzofuran-3-ylmethylamino)butanamide
CID 79225953
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
CID 45154761
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 70297166
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 61249529

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide (CID 110185473) is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide is NC(=O)CCCNCC1COc2ccccc2O1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide?
The InChIKey is YZTDMMHZXBPPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-13(16)6-3-7-15-8-10-9-17-11-4-1-2-5-12(11)18-10/h1-2,4-5,10,15H,3,6-9H2,(H2,14,16).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide?
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide has a molecular weight of 250.30 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide is sourced from PubChem (CID 110185473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).