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

C15H22N2O2 — CID 114616090

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-11(2)10-17-13(9-16)12-4-5-14-15(8-12)19-7-3-6-18-14/h4-5,8,13,17H,1,3,6-7,9-10,16H2,2H3
InChIKeyIEAAIVMKHJDWNB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.01
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (PubChem CID 114616090) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
PubChem CID114616090
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H22N2O2/c1-11(2)10-17-13(9-16)12-4-5-14-15(8-12)19-7-3-6-18-14/h4-5,8,13,17H,1,3,6-7,9-10,16H2,2H3
InChIKeyIEAAIVMKHJDWNB-UHFFFAOYSA-N
XLogP2.01
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
CID 65380967
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
CID 114466498
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83017210
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
N-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
CID 65384605
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (CID 114616090) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is C=C(C)CNC(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The InChIKey is IEAAIVMKHJDWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)10-17-13(9-16)12-4-5-14-15(8-12)19-7-3-6-18-14/h4-5,8,13,17H,1,3,6-7,9-10,16H2,2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine has a molecular weight of 262.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 114616090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).