N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide

C15H21ClN2O3 — CID 43217103

IUPACN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-10(2)15(19)18-4-3-17-9-11-7-12(16)14-13(8-11)20-5-6-21-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyULFSTUVJRFDIOW-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.97
Rot. Bonds6

About N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide

N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 43217103) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
PubChem CID43217103
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-10(2)15(19)18-4-3-17-9-11-7-12(16)14-13(8-11)20-5-6-21-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyULFSTUVJRFDIOW-UHFFFAOYSA-N
XLogP1.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.97
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

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119720753
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide (CID 43217103) is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is ULFSTUVJRFDIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)15(19)18-4-3-17-9-11-7-12(16)14-13(8-11)20-5-6-21-14/h7-8,10,17H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 43217103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).