3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine

C18H21NO2 — CID 43197415

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(19)14-6-7-16-17(11-14)21-9-3-8-20-16/h4-7,10-11,18H,3,8-9,19H2,1-2H3
InChIKeyKACMQGVKANJRNZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.51
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine (PubChem CID 43197415) 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-7-yl-(2,5-dimethylphenyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
PubChem CID43197415
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
SMILESCc1ccc(C)c(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(19)14-6-7-16-17(11-14)21-9-3-8-20-16/h4-7,10-11,18H,3,8-9,19H2,1-2H3
InChIKeyKACMQGVKANJRNZ-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxy-5-methylphenyl)methanamine
CID 43626057
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
(2,5-dimethylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 43093702
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine (CID 43197415) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine is Cc1ccc(C)c(C(N)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine?
The InChIKey is KACMQGVKANJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-4-5-13(2)15(10-12)18(19)14-6-7-16-17(11-14)21-9-3-8-20-16/h4-7,10-11,18H,3,8-9,19H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine has a molecular weight of 283.37 g/mol, XLogP of 3.51, 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-7-yl-(2,5-dimethylphenyl)methanamine is sourced from PubChem (CID 43197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).