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

C16H22ClNO3 — CID 114825030

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc2c(cc1Cl)OCCCO2)C1COC(C)C1
InChIInChI=1S/C16H22ClNO3/c1-10-6-11(9-21-10)16(18-2)12-7-14-15(8-13(12)17)20-5-3-4-19-14/h7-8,10-11,16,18H,3-6,9H2,1-2H3
InChIKeyMIESLTGBTVJULN-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.19
Rot. Bonds3

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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine (PubChem CID 114825030) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
PubChem CID114825030
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
SMILESCNC(c1cc2c(cc1Cl)OCCCO2)C1COC(C)C1
InChIInChI=1S/C16H22ClNO3/c1-10-6-11(9-21-10)16(18-2)12-7-14-15(8-13(12)17)20-5-3-4-19-14/h7-8,10-11,16,18H,3-6,9H2,1-2H3
InChIKeyMIESLTGBTVJULN-UHFFFAOYSA-N
XLogP3.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825347
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476106
1-(2,4-dimethylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114824998
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177289
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276605
N-methyl-1-(5-methyloxolan-3-yl)-1-(2,4,6-trimethylphenyl)methanamine
CID 114825011
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 102828280
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
CID 114826706

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine (CID 114825030) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine is CNC(c1cc2c(cc1Cl)OCCCO2)C1COC(C)C1.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine?
The InChIKey is MIESLTGBTVJULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10-6-11(9-21-10)16(18-2)12-7-14-15(8-13(12)17)20-5-3-4-19-14/h7-8,10-11,16,18H,3-6,9H2,1-2H3.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine has a molecular weight of 311.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 114825030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).