2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine

C16H22ClNO3 — CID 119153362

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESClc1cc(CCNCC2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C16H22ClNO3/c17-14-9-13(10-15-16(14)21-8-7-20-15)1-4-18-11-12-2-5-19-6-3-12/h9-10,12,18H,1-8,11H2
InChIKeyOFSGZEJGLPJDRC-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.67
Rot. Bonds5

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine (PubChem CID 119153362) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
PubChem CID119153362
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
SMILESClc1cc(CCNCC2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C16H22ClNO3/c17-14-9-13(10-15-16(14)21-8-7-20-15)1-4-18-11-12-2-5-19-6-3-12/h9-10,12,18H,1-8,11H2
InChIKeyOFSGZEJGLPJDRC-UHFFFAOYSA-N
XLogP2.67
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119149259
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine
CID 86788896
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(cyclobutylmethyl)guanidine
CID 111038222
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974635
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 119110351
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420574
trans-(1S,2S)-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131473
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
2-(4-fluorophenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 55066017

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine (CID 119153362) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine is Clc1cc(CCNCC2CCOCC2)cc2c1OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine?
The InChIKey is OFSGZEJGLPJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-14-9-13(10-15-16(14)21-8-7-20-15)1-4-18-11-12-2-5-19-6-3-12/h9-10,12,18H,1-8,11H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine has a molecular weight of 311.81 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine is sourced from PubChem (CID 119153362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).