1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine

C14H18N2O2 — CID 65380967

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O2/c1-2-6-16-12(10-15)11-4-5-13-14(9-11)18-8-3-7-17-13/h1,4-5,9,12,16H,3,6-8,10,15H2
InChIKeyMNGCWWQYHVSBTJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine (PubChem CID 65380967) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
PubChem CID65380967
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18N2O2/c1-2-6-16-12(10-15)11-4-5-13-14(9-11)18-8-3-7-17-13/h1,4-5,9,12,16H,3,6-8,10,15H2
InChIKeyMNGCWWQYHVSBTJ-UHFFFAOYSA-N
XLogP1.07
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616090
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83017210
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
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
1-(4-cyclopropylphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 79984796
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine (CID 65380967) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine is C#CCNC(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine?
The InChIKey is MNGCWWQYHVSBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-6-16-12(10-15)11-4-5-13-14(9-11)18-8-3-7-17-13/h1,4-5,9,12,16H,3,6-8,10,15H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.07, 4 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-prop-2-ynylethane-1,2-diamine is sourced from PubChem (CID 65380967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).