6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C13H16ClNO3 — CID 43674565

IUPAC6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(cc1NCC1CCOC1)OCCO2
InChIInChI=1S/C13H16ClNO3/c14-10-5-12-13(18-4-3-17-12)6-11(10)15-7-9-1-2-16-8-9/h5-6,9,15H,1-4,7-8H2
InChIKeyHVDXAWBDFGHOGK-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.56
Rot. Bonds3

About 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43674565) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43674565
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESClc1cc2c(cc1NCC1CCOC1)OCCO2
InChIInChI=1S/C13H16ClNO3/c14-10-5-12-13(18-4-3-17-12)6-11(10)15-7-9-1-2-16-8-9/h5-6,9,15H,1-4,7-8H2
InChIKeyHVDXAWBDFGHOGK-UHFFFAOYSA-N
XLogP2.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.56
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)-1,3-benzodioxol-5-amine
CID 43685909
6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63739309
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62655263
2,6-dichloro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 106890339
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
N-[2-chloro-4-(oxolan-3-ylmethylamino)phenyl]acetamide
CID 43690243
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 114088992
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43674565) is 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is Clc1cc2c(cc1NCC1CCOC1)OCCO2.
What is the InChIKey of 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is HVDXAWBDFGHOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-5-12-13(18-4-3-17-12)6-11(10)15-7-9-1-2-16-8-9/h5-6,9,15H,1-4,7-8H2.
What are the key properties of 6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 269.73 g/mol, XLogP of 2.56, 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)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43674565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).