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

C13H16ClNO3 — CID 63739309

IUPAC6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCC1CCCOC1)OCO2
InChIInChI=1S/C13H16ClNO3/c14-10-4-12-13(18-8-17-12)5-11(10)15-6-9-2-1-3-16-7-9/h4-5,9,15H,1-3,6-8H2
InChIKeyLOBOSIMPOGFMTA-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.91
Rot. Bonds3

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

6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 63739309) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID63739309
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCC1CCCOC1)OCO2
InChIInChI=1S/C13H16ClNO3/c14-10-4-12-13(18-8-17-12)5-11(10)15-6-9-2-1-3-16-7-9/h4-5,9,15H,1-3,6-8H2
InChIKeyLOBOSIMPOGFMTA-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674565
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
CID 63740223
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 114088992
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
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
3,5,6-trichloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 102750873
2,5-dimethyl-4-(oxan-3-ylmethylamino)phenol
CID 106953820
5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-1H-pyridazin-6-one
CID 168962962
2-chloro-N-(oxan-3-ylmethyl)-1,3-thiazol-4-amine
CID 130686313

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 63739309) is 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCC1CCCOC1)OCO2.
What is the InChIKey of 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is LOBOSIMPOGFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-10-4-12-13(18-8-17-12)5-11(10)15-6-9-2-1-3-16-7-9/h4-5,9,15H,1-3,6-8H2.
What are the key properties of 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 269.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).