[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol

C14H17Cl2NO2 — CID 79138572

IUPAC[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol
SMILESNCC1(C(O)c2cc(Cl)cc(Cl)c2)CC2CCC1O2
InChIInChI=1S/C14H17Cl2NO2/c15-9-3-8(4-10(16)5-9)13(18)14(7-17)6-11-1-2-12(14)19-11/h3-5,11-13,18H,1-2,6-7,17H2
InChIKeySSDZKQBWXXLUBD-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.92
Rot. Bonds3

About [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol

[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol (PubChem CID 79138572) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol
PubChem CID79138572
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol
SMILESNCC1(C(O)c2cc(Cl)cc(Cl)c2)CC2CCC1O2
InChIInChI=1S/C14H17Cl2NO2/c15-9-3-8(4-10(16)5-9)13(18)14(7-17)6-11-1-2-12(14)19-11/h3-5,11-13,18H,1-2,6-7,17H2
InChIKeySSDZKQBWXXLUBD-UHFFFAOYSA-N
XLogP2.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
CID 79125691
[3-(Aminomethyl)oxolan-3-yl]-(2-chloro-6-fluorophenyl)methanol
CID 79134911
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(4-fluorophenyl)methanol
CID 79135105
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(2-chloro-6-fluorophenyl)methanol
CID 79135369
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,4,5-trifluorophenyl)methanol
CID 79137702
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(4-chloro-3-fluorophenyl)methanol
CID 79137900
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-fluorophenyl)methanol
CID 79138608
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(2-fluorophenyl)methanol
CID 79138877
[3-(Aminomethyl)oxolan-3-yl]-(4-chloro-3-fluorophenyl)methanol
CID 79139012
[4-(Aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156337
[2-(Aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156456
[3-(Aminomethyl)oxolan-3-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156713

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol?
The IUPAC name of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol (CID 79138572) is [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol.
What is the SMILES notation for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol?
The canonical SMILES for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol is NCC1(C(O)c2cc(Cl)cc(Cl)c2)CC2CCC1O2.
What is the InChIKey of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol?
The InChIKey is SSDZKQBWXXLUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c15-9-3-8(4-10(16)5-9)13(18)14(7-17)6-11-1-2-12(14)19-11/h3-5,11-13,18H,1-2,6-7,17H2.
What are the key properties of [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol?
[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol has a molecular weight of 302.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-(3,5-dichlorophenyl)methanol is sourced from PubChem (CID 79138572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).