(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine

C16H16ClNO2 — CID 82527480

IUPAC(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine
SMILESNC(c1ccc(Cl)cc1)C1CCOc2ccccc2O1
InChIInChI=1S/C16H16ClNO2/c17-12-7-5-11(6-8-12)16(18)15-9-10-19-13-3-1-2-4-14(13)20-15/h1-8,15-16H,9-10,18H2
InChIKeyLMNZAYODYWBYTH-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.57
Rot. Bonds2

About (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine

(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine (PubChem CID 82527480) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine
PubChem CID82527480
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine
SMILESNC(c1ccc(Cl)cc1)C1CCOc2ccccc2O1
InChIInChI=1S/C16H16ClNO2/c17-12-7-5-11(6-8-12)16(18)15-9-10-19-13-3-1-2-4-14(13)20-15/h1-8,15-16H,9-10,18H2
InChIKeyLMNZAYODYWBYTH-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
CID 82527478
2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
CID 82527484
(4-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105076308
(4-chlorophenyl)-cyclooctylmethanamine
CID 65018889
(4-chlorophenyl)-cyclohexylmethanamine
CID 12559039
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine
CID 43124178
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(oxan-4-yl)ethanamine
CID 65352240
(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43131074
(3,4-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 61081011
(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 102763380

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine?
The IUPAC name of (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine (CID 82527480) is (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine.
What is the SMILES notation for (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine?
The canonical SMILES for (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine is NC(c1ccc(Cl)cc1)C1CCOc2ccccc2O1.
What is the InChIKey of (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine?
The InChIKey is LMNZAYODYWBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-12-7-5-11(6-8-12)16(18)15-9-10-19-13-3-1-2-4-14(13)20-15/h1-8,15-16H,9-10,18H2.
What are the key properties of (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine?
(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine has a molecular weight of 289.76 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine is sourced from PubChem (CID 82527480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).