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

C18H21NO2 — CID 82527484

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
SMILESCc1ccc(C(N)C2CCOc3ccccc3O2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-12-7-8-14(13(2)11-12)18(19)17-9-10-20-15-5-3-4-6-16(15)21-17/h3-8,11,17-18H,9-10,19H2,1-2H3
InChIKeyKABGHCXKMALRJN-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.53
Rot. Bonds2

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

3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine (PubChem CID 82527484) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
PubChem CID82527484
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine
SMILESCc1ccc(C(N)C2CCOc3ccccc3O2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-12-7-8-14(13(2)11-12)18(19)17-9-10-20-15-5-3-4-6-16(15)21-17/h3-8,11,17-18H,9-10,19H2,1-2H3
InChIKeyKABGHCXKMALRJN-UHFFFAOYSA-N
XLogP3.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylphenyl)methanamine
CID 43198601
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-2-methylphenyl)methanamine
CID 65352451
(4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)methanamine
CID 82527480
2,3-dihydro-1,4-benzodioxin-3-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626167
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(4-ethoxyphenyl)methanamine
CID 82527478
2,3-dihydro-1,4-benzoxathiin-2-yl-(2,5-dimethylphenyl)methanamine
CID 106601159
(R)-cyclobutyl-(2,4-dimethylphenyl)methanamine;hydrochloride
CID 171213154
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,5-dimethylphenyl)ethanamine
CID 105034258
[2,3-dihydro-1,4-benzoxathiin-2-yl-(2,4-dimethylphenyl)methyl]hydrazine
CID 106602146
4-[amino-(2,4-dimethylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116937234
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine (CID 82527484) is 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine is Cc1ccc(C(N)C2CCOc3ccccc3O2)c(C)c1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine?
The InChIKey is KABGHCXKMALRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-7-8-14(13(2)11-12)18(19)17-9-10-20-15-5-3-4-6-16(15)21-17/h3-8,11,17-18H,9-10,19H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine has a molecular weight of 283.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-4-yl-(2,4-dimethylphenyl)methanamine is sourced from PubChem (CID 82527484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).