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

C11H14ClN3O2 — CID 110918695

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H14ClN3O2/c1-14-11(13)15-6-7-4-8(12)10-9(5-7)16-2-3-17-10/h4-5H,2-3,6H2,1H3,(H3,13,14,15)
InChIKeyKMPPXOPEQCTGHN-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.15
Rot. Bonds2

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

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine (PubChem CID 110918695) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
PubChem CID110918695
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C11H14ClN3O2/c1-14-11(13)15-6-7-4-8(12)10-9(5-7)16-2-3-17-10/h4-5H,2-3,6H2,1H3,(H3,13,14,15)
InChIKeyKMPPXOPEQCTGHN-UHFFFAOYSA-N
XLogP1.15
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
CID 111158753
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111059347
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405075
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991372
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207388
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985752

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine (CID 110918695) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine is C/N=C(\N)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine?
The InChIKey is KMPPXOPEQCTGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-14-11(13)15-6-7-4-8(12)10-9(5-7)16-2-3-17-10/h4-5H,2-3,6H2,1H3,(H3,13,14,15).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine has a molecular weight of 255.70 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 110918695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).