6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine

C10H8ClNO2 — CID 63953885

IUPAC6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
SMILESC#CCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO2/c1-2-3-12-8-5-10-9(4-7(8)11)13-6-14-10/h1,4-5,12H,3,6H2
InChIKeyPKCXANXZKLAVAW-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.11
Rot. Bonds2

About 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine

6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine (PubChem CID 63953885) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
PubChem CID63953885
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
SMILESC#CCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8ClNO2/c1-2-3-12-8-5-10-9(4-7(8)11)13-6-14-10/h1,4-5,12H,3,6H2
InChIKeyPKCXANXZKLAVAW-UHFFFAOYSA-N
XLogP2.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 112722706
6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
6-chloro-N-octyl-1,3-benzodioxol-5-amine
CID 43685767
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 104815788
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-[(1-methyltriazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 62756856
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine (CID 63953885) is 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine is C#CCNc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine?
The InChIKey is PKCXANXZKLAVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-3-12-8-5-10-9(4-7(8)11)13-6-14-10/h1,4-5,12H,3,6H2.
What are the key properties of 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine?
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine has a molecular weight of 209.63 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63953885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).