1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid

C8H13Cl2NO2 — CID 160653099

IUPAC1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid
SMILESCN(C)Cc1ccc(CCl)o1.OCl
InChIInChI=1S/C8H12ClNO.ClHO/c1-10(2)6-8-4-3-7(5-9)11-8;1-2/h3-4H,5-6H2,1-2H3;2H
InChIKeyRKRGNVCSEWMJOD-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.21
Rot. Bonds3

About 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid

1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid (PubChem CID 160653099) has the molecular formula C8H13Cl2NO2 and a molecular weight of 226.10 g/mol. Its IUPAC name is 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid.

Molecular Properties

Compound Name1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid
PubChem CID160653099
Molecular FormulaC8H13Cl2NO2
Molecular Weight226.10 g/mol
Exact Mass225.03
IUPAC Name1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid
SMILESCN(C)Cc1ccc(CCl)o1.OCl
InChIInChI=1S/C8H12ClNO.ClHO/c1-10(2)6-8-4-3-7(5-9)11-8;1-2/h3-4H,5-6H2,1-2H3;2H
InChIKeyRKRGNVCSEWMJOD-UHFFFAOYSA-N
XLogP2.21
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
2-[5-(chloromethyl)furan-2-yl]acetic acid
CID 174376402
[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
CID 14839076
1-[4-[5-[(dimethylamino)methyl]furan-2-yl]butyl]-3-methylthiourea
CID 23452145
5-(chloromethyl)-N-methyl-N-phenylfuran-2-carboxamide
CID 82109894
N-(2-aminoethyl)-5-[(dimethylamino)methyl]furan-2-carboxamide
CID 10104585
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-methylpropanamide
CID 60949729
N-tert-butyl-5-(chloromethyl)-N-ethylfuran-2-carboxamide
CID 82108694
5-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 82110625
[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate
CID 154400451
lithium;1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]piperidine-4-carboxylate;methane
CID 160568375

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid?
The IUPAC name of 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid (CID 160653099) is 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid.
What is the SMILES notation for 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid?
The canonical SMILES for 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid is CN(C)Cc1ccc(CCl)o1.OCl.
What is the InChIKey of 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid?
The InChIKey is RKRGNVCSEWMJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO.ClHO/c1-10(2)6-8-4-3-7(5-9)11-8;1-2/h3-4H,5-6H2,1-2H3;2H.
What are the key properties of 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid?
1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid has a molecular weight of 226.10 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)furan-2-yl]-N,N-dimethylmethanamine;hypochlorous acid is sourced from PubChem (CID 160653099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).