5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine

C17H26ClNO2 — CID 65303776

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine
SMILESCCCNCCC(C)CCc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H26ClNO2/c1-3-7-19-8-6-13(2)4-5-14-11-16-17(12-15(14)18)21-10-9-20-16/h11-13,19H,3-10H2,1-2H3
InChIKeyZZRBEXLEEIOODW-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.07
Rot. Bonds8

About 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine

5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine (PubChem CID 65303776) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine
PubChem CID65303776
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine
SMILESCCCNCCC(C)CCc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H26ClNO2/c1-3-7-19-8-6-13(2)4-5-14-11-16-17(12-15(14)18)21-10-9-20-16/h11-13,19H,3-10H2,1-2H3
InChIKeyZZRBEXLEEIOODW-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 115485089
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
5-(2,4-dichlorophenyl)-N-(2-methoxyethyl)-3-methylpentan-1-amine
CID 65303796
5-(2-chloro-4-methoxyphenyl)-N-ethyl-3-methylpentan-1-amine
CID 65304123
3-methyl-N-propyl-5-(2,4,6-trifluorophenyl)pentan-1-amine
CID 65304342
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
CID 83922294
5-(2,5-dichlorophenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65303779
6-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylhexan-1-amine
CID 65308369
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43497508
2-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-yl]propane-1,3-diamine
CID 83922223

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine (CID 65303776) is 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine is CCCNCCC(C)CCc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine?
The InChIKey is ZZRBEXLEEIOODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-3-7-19-8-6-13(2)4-5-14-11-16-17(12-15(14)18)21-10-9-20-16/h11-13,19H,3-10H2,1-2H3.
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine?
5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 65303776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).