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

C14H20ClNO2 — CID 115215983

IUPAC3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
SMILESCc1cc2c(cc1CCN(C)CCCCl)OCO2
InChIInChI=1S/C14H20ClNO2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-7,10H2,1-2H3
InChIKeyLCDLOCUIAIIZKP-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.83
Rot. Bonds6

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

3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine (PubChem CID 115215983) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
PubChem CID115215983
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
SMILESCc1cc2c(cc1CCN(C)CCCCl)OCO2
InChIInChI=1S/C14H20ClNO2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-7,10H2,1-2H3
InChIKeyLCDLOCUIAIIZKP-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
3-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]propan-1-ol
CID 115217179
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240
N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine (CID 115215983) is 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine is Cc1cc2c(cc1CCN(C)CCCCl)OCO2.
What is the InChIKey of 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine?
The InChIKey is LCDLOCUIAIIZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11-8-13-14(18-10-17-13)9-12(11)4-7-16(2)6-3-5-15/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine?
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine has a molecular weight of 269.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115215983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).