N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C10H12ClNO2 — CID 115262976

IUPACN-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESClCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H12ClNO2/c11-7-12-6-8-1-2-9-10(5-8)14-4-3-13-9/h1-2,5,12H,3-4,6-7H2
InChIKeyQDONMLAKRMNVSA-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.74
Rot. Bonds3

About N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 115262976) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID115262976
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC NameN-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESClCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C10H12ClNO2/c11-7-12-6-8-1-2-9-10(5-8)14-4-3-13-9/h1-2,5,12H,3-4,6-7H2
InChIKeyQDONMLAKRMNVSA-UHFFFAOYSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 115262976) is N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is ClCNCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is QDONMLAKRMNVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-7-12-6-8-1-2-9-10(5-8)14-4-3-13-9/h1-2,5,12H,3-4,6-7H2.
What are the key properties of N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 213.66 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 115262976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).