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

C14H20ClN3O2 — CID 83009957

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-2-4-18(5-3-17)16-10-11-8-12(15)14-13(9-11)19-6-7-20-14/h8-9,16H,2-7,10H2,1H3
InChIKeyAKTMHUNZNWOJMR-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.36
Rot. Bonds3

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine (PubChem CID 83009957) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine
PubChem CID83009957
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C14H20ClN3O2/c1-17-2-4-18(5-3-17)16-10-11-8-12(15)14-13(9-11)19-6-7-20-14/h8-9,16H,2-7,10H2,1H3
InChIKeyAKTMHUNZNWOJMR-UHFFFAOYSA-N
XLogP1.36
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
CID 83009468
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]morpholin-4-amine
CID 83009826
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 78816728
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine (CID 83009957) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine is CN1CCN(NCc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine?
The InChIKey is AKTMHUNZNWOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-2-4-18(5-3-17)16-10-11-8-12(15)14-13(9-11)19-6-7-20-14/h8-9,16H,2-7,10H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine has a molecular weight of 297.79 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 83009957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).