1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine

C17H18ClNO2 — CID 82772106

IUPAC1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-c2ccc3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11(19)14-5-3-12(9-15(14)18)13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-11H,2,7-8,19H2,1H3
InChIKeyNDYCGJGNRRMEDG-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.19
Rot. Bonds2

About 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine

1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine (PubChem CID 82772106) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
PubChem CID82772106
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(-c2ccc3c(c2)OCCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11(19)14-5-3-12(9-15(14)18)13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-11H,2,7-8,19H2,1H3
InChIKeyNDYCGJGNRRMEDG-UHFFFAOYSA-N
XLogP4.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
CID 82775201
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 82783494
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine (CID 82772106) is 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine is CC(N)c1ccc(-c2ccc3c(c2)OCCCO3)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine?
The InChIKey is NDYCGJGNRRMEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11(19)14-5-3-12(9-15(14)18)13-4-6-16-17(10-13)21-8-2-7-20-16/h3-6,9-11H,2,7-8,19H2,1H3.
What are the key properties of 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine?
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine has a molecular weight of 303.79 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine is sourced from PubChem (CID 82772106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).