(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

C11H16N2O2 — CID 66516964

IUPAC(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,12-13H2/t9-/m1/s1
InChIKeyMJTWWBGMSNSCOW-SECBINFHSA-N
MW208.26 g/mol
LogP0.81
Rot. Bonds2

About (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (PubChem CID 66516964) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
PubChem CID66516964
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,12-13H2/t9-/m1/s1
InChIKeyMJTWWBGMSNSCOW-SECBINFHSA-N
XLogP0.81
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-morpholin-4-ylethanamine
CID 16788978
(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)butane-1,4-diamine;hydrochloride
CID 171207035
2-(cyclopropylmethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 43211712
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (CID 66516964) is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is NC[C@@H](N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
The InChIKey is MJTWWBGMSNSCOW-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,12-13H2/t9-/m1/s1.
What are the key properties of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine has a molecular weight of 208.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is sourced from PubChem (CID 66516964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).