N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine

C15H23NO2 — CID 63945872

IUPACN-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCC(CC)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2/c1-3-5-6-12(4-2)16-13-7-8-14-15(11-13)18-10-9-17-14/h7-8,11-12,16H,3-6,9-10H2,1-2H3
InChIKeyJPVKNFAFBKEWRD-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.84
Rot. Bonds6

About N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine

N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 63945872) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID63945872
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCCCC(CC)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO2/c1-3-5-6-12(4-2)16-13-7-8-14-15(11-13)18-10-9-17-14/h7-8,11-12,16H,3-6,9-10H2,1-2H3
InChIKeyJPVKNFAFBKEWRD-UHFFFAOYSA-N
XLogP3.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-undecan-6-yl-2,3-dihydro-1-benzofuran-5-amine
CID 43788575
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
CID 103868338
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 113482416

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine (CID 63945872) is N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine is CCCCC(CC)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JPVKNFAFBKEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-12(4-2)16-13-7-8-14-15(11-13)18-10-9-17-14/h7-8,11-12,16H,3-6,9-10H2,1-2H3.
What are the key properties of N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine?
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 249.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 63945872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).