2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine

C11H14ClNO2 — CID 115214886

IUPAC2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCc1cc2c(cc1CNCCCl)OCO2
InChIInChI=1S/C11H14ClNO2/c1-8-4-10-11(15-7-14-10)5-9(8)6-13-3-2-12/h4-5,13H,2-3,6-7H2,1H3
InChIKeyFUVMYBOLQGNHKF-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.05
Rot. Bonds4

About 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine

2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 115214886) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
PubChem CID115214886
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCc1cc2c(cc1CNCCCl)OCO2
InChIInChI=1S/C11H14ClNO2/c1-8-4-10-11(15-7-14-10)5-9(8)6-13-3-2-12/h4-5,13H,2-3,6-7H2,1H3
InChIKeyFUVMYBOLQGNHKF-UHFFFAOYSA-N
XLogP2.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115258553
3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propane-1,2-diol
CID 115122152
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
1-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]propan-2-ol
CID 115121438
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine?
The IUPAC name of 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 115214886) is 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine is Cc1cc2c(cc1CNCCCl)OCO2.
What is the InChIKey of 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine?
The InChIKey is FUVMYBOLQGNHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8-4-10-11(15-7-14-10)5-9(8)6-13-3-2-12/h4-5,13H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine?
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 227.69 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 115214886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).