N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine

C17H24ClNO3 — CID 86788896

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NCCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24ClNO3/c1-20-14-4-2-13(3-5-14)19-7-6-12-10-15(18)17-16(11-12)21-8-9-22-17/h10-11,13-14,19H,2-9H2,1H3
InChIKeyJPDXEEYMMQWZDF-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.20
Rot. Bonds5

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine (PubChem CID 86788896) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine
PubChem CID86788896
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine
SMILESCOC1CCC(NCCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C17H24ClNO3/c1-20-14-4-2-13(3-5-14)19-7-6-12-10-15(18)17-16(11-12)21-8-9-22-17/h10-11,13-14,19H,2-9H2,1H3
InChIKeyJPDXEEYMMQWZDF-UHFFFAOYSA-N
XLogP3.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopentylacetamide
CID 24630297

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine (CID 86788896) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine is COC1CCC(NCCc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine?
The InChIKey is JPDXEEYMMQWZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-20-14-4-2-13(3-5-14)19-7-6-12-10-15(18)17-16(11-12)21-8-9-22-17/h10-11,13-14,19H,2-9H2,1H3.
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine has a molecular weight of 325.84 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine is sourced from PubChem (CID 86788896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).