N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine

C11H14ClNO2 — CID 115214776

IUPACN-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1cc2c(cc1N(C)CCCl)OCO2
InChIInChI=1S/C11H14ClNO2/c1-8-5-10-11(15-7-14-10)6-9(8)13(2)4-3-12/h5-6H,3-4,7H2,1-2H3
InChIKeyQLFJUVYAMFPDMR-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.40
Rot. Bonds3

About N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine

N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 115214776) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
PubChem CID115214776
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC NameN-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1cc2c(cc1N(C)CCCl)OCO2
InChIInChI=1S/C11H14ClNO2/c1-8-5-10-11(15-7-14-10)6-9(8)13(2)4-3-12/h5-6H,3-4,7H2,1-2H3
InChIKeyQLFJUVYAMFPDMR-UHFFFAOYSA-N
XLogP2.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
CID 115200549
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
N,6-dimethyl-N-(pyrrolidin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115208211
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
N,6-dimethyl-N-(morpholin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115237589
5-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]-1H-pyrazol-3-amine
CID 117038706

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine (CID 115214776) is N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine is Cc1cc2c(cc1N(C)CCCl)OCO2.
What is the InChIKey of N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is QLFJUVYAMFPDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8-5-10-11(15-7-14-10)6-9(8)13(2)4-3-12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine?
N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 227.69 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115214776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).