N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine

C14H18ClNO3 — CID 63360473

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
SMILESClc1cc(CNC2CCCOC2)cc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c15-12-6-10(7-13-14(12)19-5-4-18-13)8-16-11-2-1-3-17-9-11/h6-7,11,16H,1-5,8-9H2
InChIKeyNAJXLUQCGWIORX-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.38
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine (PubChem CID 63360473) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
PubChem CID63360473
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
SMILESClc1cc(CNC2CCCOC2)cc2c1OCCO2
InChIInChI=1S/C14H18ClNO3/c15-12-6-10(7-13-14(12)19-5-4-18-13)8-16-11-2-1-3-17-9-11/h6-7,11,16H,1-5,8-9H2
InChIKeyNAJXLUQCGWIORX-UHFFFAOYSA-N
XLogP2.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-morpholin-3-ylcyclopentan-1-amine
CID 120913891
2-chloro-4-[(oxan-3-ylamino)methyl]phenol
CID 63363487
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119125297
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine (CID 63360473) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine is Clc1cc(CNC2CCCOC2)cc2c1OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine?
The InChIKey is NAJXLUQCGWIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-12-6-10(7-13-14(12)19-5-4-18-13)8-16-11-2-1-3-17-9-11/h6-7,11,16H,1-5,8-9H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine has a molecular weight of 283.75 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine is sourced from PubChem (CID 63360473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).