2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol

C16H22ClNO3 — CID 114750205

IUPAC2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
SMILESOCCC1(CNCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H22ClNO3/c17-13-8-12(9-14-15(13)21-7-1-6-20-14)10-18-11-16(2-3-16)4-5-19/h8-9,18-19H,1-7,10-11H2
InChIKeyCQMAYGKHBCSNDY-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.75
Rot. Bonds6

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

2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol (PubChem CID 114750205) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
PubChem CID114750205
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
SMILESOCCC1(CNCc2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H22ClNO3/c17-13-8-12(9-14-15(13)21-7-1-6-20-14)10-18-11-16(2-3-16)4-5-19/h8-9,18-19H,1-7,10-11H2
InChIKeyCQMAYGKHBCSNDY-UHFFFAOYSA-N
XLogP2.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934749
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
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)methylamino]-2-ethylbutan-1-ol
CID 62518029
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
2-[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 99839662
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
2-[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750331
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol (CID 114750205) is 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol is OCCC1(CNCc2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol?
The InChIKey is CQMAYGKHBCSNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-13-8-12(9-14-15(13)21-7-1-6-20-14)10-18-11-16(2-3-16)4-5-19/h8-9,18-19H,1-7,10-11H2.
What are the key properties of 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol?
2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol has a molecular weight of 311.81 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114750205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).