6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine

C12H14ClNO3 — CID 43685909

IUPAC6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCC1CCOC1)OCO2
InChIInChI=1S/C12H14ClNO3/c13-9-3-11-12(17-7-16-11)4-10(9)14-5-8-1-2-15-6-8/h3-4,8,14H,1-2,5-7H2
InChIKeyZFZAZVPIMPLKHV-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.52
Rot. Bonds3

About 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 43685909) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID43685909
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCC1CCOC1)OCO2
InChIInChI=1S/C12H14ClNO3/c13-9-3-11-12(17-7-16-11)4-10(9)14-5-8-1-2-15-6-8/h3-4,8,14H,1-2,5-7H2
InChIKeyZFZAZVPIMPLKHV-UHFFFAOYSA-N
XLogP2.52
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674565
6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63739309
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
2,6-dichloro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 106890339
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62655263
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542906
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
N-[2-chloro-4-(oxolan-3-ylmethylamino)phenyl]acetamide
CID 43690243
6-chloro-N-octyl-1,3-benzodioxol-5-amine
CID 43685767

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 43685909) is 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCC1CCOC1)OCO2.
What is the InChIKey of 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is ZFZAZVPIMPLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-3-11-12(17-7-16-11)4-10(9)14-5-8-1-2-15-6-8/h3-4,8,14H,1-2,5-7H2.
What are the key properties of 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 255.70 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(oxolan-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).