2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol

C16H24ClNO3 — CID 62518029

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H24ClNO3/c1-3-16(4-2,11-19)18-10-12-8-13(17)15-14(9-12)20-6-5-7-21-15/h8-9,18-19H,3-7,10-11H2,1-2H3
InChIKeySCOHXAKPHQBFHD-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.14
Rot. Bonds6

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol (PubChem CID 62518029) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
PubChem CID62518029
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H24ClNO3/c1-3-16(4-2,11-19)18-10-12-8-13(17)15-14(9-12)20-6-5-7-21-15/h8-9,18-19H,3-7,10-11H2,1-2H3
InChIKeySCOHXAKPHQBFHD-UHFFFAOYSA-N
XLogP3.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 62518230
2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750205
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methylbutan-2-amine
CID 43326811
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol (CID 62518029) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol is CCC(CC)(CO)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol?
The InChIKey is SCOHXAKPHQBFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-3-16(4-2,11-19)18-10-12-8-13(17)15-14(9-12)20-6-5-7-21-15/h8-9,18-19H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol has a molecular weight of 313.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-ethylbutan-1-ol is sourced from PubChem (CID 62518029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).