(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine

C9H10ClNO2 — CID 118697739

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
SMILESC[C@H](NCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10ClNO2/c1-6(11-10)7-2-3-8-9(4-7)13-5-12-8/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeySLLJVKPJJSAJHS-LURJTMIESA-N
MW199.64 g/mol
LogP2.22
Rot. Bonds2

About (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine

(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine (PubChem CID 118697739) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
PubChem CID118697739
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
SMILESC[C@H](NCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10ClNO2/c1-6(11-10)7-2-3-8-9(4-7)13-5-12-8/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeySLLJVKPJJSAJHS-LURJTMIESA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine (CID 118697739) is (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine is C[C@H](NCl)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine?
The InChIKey is SLLJVKPJJSAJHS-LURJTMIESA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(11-10)7-2-3-8-9(4-7)13-5-12-8/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine?
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine has a molecular weight of 199.64 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine is sourced from PubChem (CID 118697739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).