(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride

C12H19ClN2O2 — CID 171207035

IUPAC(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H18N2O2.ClH/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11;/h3-4,8,10H,1-2,5-7,13-14H2;1H/t10-;/m1./s1
InChIKeyWBKBESVTFVKONI-HNCPQSOCSA-N
MW258.75 g/mol
LogP1.62
Rot. Bonds4

About (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride (PubChem CID 171207035) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
PubChem CID171207035
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H18N2O2.ClH/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11;/h3-4,8,10H,1-2,5-7,13-14H2;1H/t10-;/m1./s1
InChIKeyWBKBESVTFVKONI-HNCPQSOCSA-N
XLogP1.62
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
4-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 83922100
4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171207047
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride (CID 171207035) is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@@H](N)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride?
The InChIKey is WBKBESVTFVKONI-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c13-5-1-2-10(14)9-3-4-11-12(8-9)16-7-6-15-11;/h3-4,8,10H,1-2,5-7,13-14H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride?
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171207035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).