(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C11H14ClNO2 — CID 84691494

IUPAC(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1c(CN)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H14ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4,6,13H2,1H3
InChIKeyMNULZLXKJIPCEG-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.27
Rot. Bonds1

About (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 84691494) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID84691494
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1c(CN)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H14ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4,6,13H2,1H3
InChIKeyMNULZLXKJIPCEG-UHFFFAOYSA-N
XLogP2.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512

Frequently Asked Questions

What is the IUPAC name of (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 84691494) is (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is Cc1c(CN)c(Cl)cc2c1OCCCO2.
What is the InChIKey of (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is MNULZLXKJIPCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4,6,13H2,1H3.
What are the key properties of (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 227.69 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 84691494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).