N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C14H16ClNO3 — CID 80715688

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESClc1cc(CNC2CC3CCC2O3)cc2c1OCO2
InChIInChI=1S/C14H16ClNO3/c15-10-3-8(4-13-14(10)18-7-17-13)6-16-11-5-9-1-2-12(11)19-9/h3-4,9,11-12,16H,1-2,5-7H2
InChIKeyRFVUWIFIAOJKCJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.48
Rot. Bonds3

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80715688) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80715688
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESClc1cc(CNC2CC3CCC2O3)cc2c1OCO2
InChIInChI=1S/C14H16ClNO3/c15-10-3-8(4-13-14(10)18-7-17-13)6-16-11-5-9-1-2-12(11)19-9/h3-4,9,11-12,16H,1-2,5-7H2
InChIKeyRFVUWIFIAOJKCJ-UHFFFAOYSA-N
XLogP2.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 80601518
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601705
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602479
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454425
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 115282910
2,4-dichloro-6-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80602195
2,6-dimethyl-4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80714508
N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 104854320
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80715688) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Clc1cc(CNC2CC3CCC2O3)cc2c1OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is RFVUWIFIAOJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-10-3-8(4-13-14(10)18-7-17-13)6-16-11-5-9-1-2-12(11)19-9/h3-4,9,11-12,16H,1-2,5-7H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 281.74 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80715688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).