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

C12H17NO2 — CID 117046214

IUPAC(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCC1CC(C)Oc2cc(CN)ccc2O1
InChIInChI=1S/C12H17NO2/c1-8-5-9(2)15-12-6-10(7-13)3-4-11(12)14-8/h3-4,6,8-9H,5,7,13H2,1-2H3
InChIKeyKTNYHSYHKSCFCU-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.08
Rot. Bonds1

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

(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 117046214) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID117046214
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCC1CC(C)Oc2cc(CN)ccc2O1
InChIInChI=1S/C12H17NO2/c1-8-5-9(2)15-12-6-10(7-13)3-4-11(12)14-8/h3-4,6,8-9H,5,7,13H2,1-2H3
InChIKeyKTNYHSYHKSCFCU-UHFFFAOYSA-N
XLogP2.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-propan-2-yl-1,3-benzodioxol-5-yl)methanamine
CID 70551019
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
[2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]methanamine
CID 126484053
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
(4-butyl-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339065
[4-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339059
2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 130349818
[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339068
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
[2-(6-methoxy-3-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]methanamine
CID 126483947
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 117046214) is (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is CC1CC(C)Oc2cc(CN)ccc2O1.
What is the InChIKey of (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is KTNYHSYHKSCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-9(2)15-12-6-10(7-13)3-4-11(12)14-8/h3-4,6,8-9H,5,7,13H2,1-2H3.
What are the key properties of (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 207.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 117046214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).