(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine

C13H20N2O2 — CID 171226610

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c14-6-2-1-3-11(15)10-4-5-12-13(9-10)17-8-7-16-12/h4-5,9,11H,1-3,6-8,14-15H2/t11-/m0/s1
InChIKeyRPUKUSCZRVFIMR-NSHDSACASA-N
MW236.31 g/mol
LogP1.59
Rot. Bonds5

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine (PubChem CID 171226610) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
PubChem CID171226610
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H20N2O2/c14-6-2-1-3-11(15)10-4-5-12-13(9-10)17-8-7-16-12/h4-5,9,11H,1-3,6-8,14-15H2/t11-/m0/s1
InChIKeyRPUKUSCZRVFIMR-NSHDSACASA-N
XLogP1.59
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 83922100
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine (CID 171226610) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine is NCCCC[C@H](N)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine?
The InChIKey is RPUKUSCZRVFIMR-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O2/c14-6-2-1-3-11(15)10-4-5-12-13(9-10)17-8-7-16-12/h4-5,9,11H,1-3,6-8,14-15H2/t11-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine is sourced from PubChem (CID 171226610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).