N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H18ClNO2 — CID 43096244

IUPACN-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-2-15(12-3-5-13(18)6-4-12)19-14-7-8-16-17(11-14)21-10-9-20-16/h3-8,11,15,19H,2,9-10H2,1H3
InChIKeyNGSAZIKYRNZLPQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.67
Rot. Bonds4

About N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43096244) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43096244
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-2-15(12-3-5-13(18)6-4-12)19-14-7-8-16-17(11-14)21-10-9-20-16/h3-8,11,15,19H,2,9-10H2,1H3
InChIKeyNGSAZIKYRNZLPQ-UHFFFAOYSA-N
XLogP4.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
3-chloro-N-[1-(4-chlorophenyl)propyl]-4-fluoroaniline
CID 43119213
N-[1-(4-ethylphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
N-[1-(4-methoxyphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732686
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43096244) is N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCC(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is NGSAZIKYRNZLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-15(12-3-5-13(18)6-4-12)19-14-7-8-16-17(11-14)21-10-9-20-16/h3-8,11,15,19H,2,9-10H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 303.79 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43096244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).