6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine

C14H14ClNO3 — CID 55181891

IUPAC6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC(Cc1ccco1)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H14ClNO3/c1-9(5-10-3-2-4-17-10)16-12-7-14-13(6-11(12)15)18-8-19-14/h2-4,6-7,9,16H,5,8H2,1H3
InChIKeyBNVMDIDAMGXGGG-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.70
Rot. Bonds4

About 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine

6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine (PubChem CID 55181891) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine
PubChem CID55181891
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine
SMILESCC(Cc1ccco1)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C14H14ClNO3/c1-9(5-10-3-2-4-17-10)16-12-7-14-13(6-11(12)15)18-8-19-14/h2-4,6-7,9,16H,5,8H2,1H3
InChIKeyBNVMDIDAMGXGGG-UHFFFAOYSA-N
XLogP3.70
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.70
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-bromo-N-[1-(furan-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63085271
7-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 51938287
N-[1-(furan-2-yl)propan-2-yl]-3,5-dimethylaniline
CID 63099916
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
N-[1-(furan-2-yl)propan-2-yl]-2-methylsulfanylaniline
CID 63086307
1-(furan-2-yl)-N-[1-(furan-2-yl)propan-2-yl]propan-2-amine
CID 55179966
5-fluoro-N-[1-(furan-2-yl)propan-2-yl]-2-methylaniline
CID 63099917
2,3-difluoro-N-[1-(furan-2-yl)propan-2-yl]aniline
CID 63085318
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872
5,7-dichloro-N-[1-(furan-2-yl)propan-2-yl]-2,1,3-benzothiadiazol-4-amine
CID 63447168
2-chloro-4-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63085843
4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
CID 116735654

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine (CID 55181891) is 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine is CC(Cc1ccco1)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine?
The InChIKey is BNVMDIDAMGXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9(5-10-3-2-4-17-10)16-12-7-14-13(6-11(12)15)18-8-19-14/h2-4,6-7,9,16H,5,8H2,1H3.
What are the key properties of 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine?
6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine has a molecular weight of 279.72 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 55181891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).