N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine

C14H20ClNO3 — CID 43217160

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-10(9-17-2)16-8-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyYTZODAWSZVCJJU-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.63
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine (PubChem CID 43217160) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
PubChem CID43217160
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-10(9-17-2)16-8-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyYTZODAWSZVCJJU-UHFFFAOYSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 75471357
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine (CID 43217160) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine is COCC(C)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine?
The InChIKey is YTZODAWSZVCJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(9-17-2)16-8-11-6-12(15)14-13(7-11)18-4-3-5-19-14/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine has a molecular weight of 285.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 43217160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).