N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine

C13H15NO2 — CID 43583268

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
SMILESC#CCNCc1cccc2c1OCCCO2
InChIInChI=1S/C13H15NO2/c1-2-7-14-10-11-5-3-6-12-13(11)16-9-4-8-15-12/h1,3,5-6,14H,4,7-10H2
InChIKeyLNMQJUSBKQUGRH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.57
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine (PubChem CID 43583268) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
PubChem CID43583268
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
SMILESC#CCNCc1cccc2c1OCCCO2
InChIInChI=1S/C13H15NO2/c1-2-7-14-10-11-5-3-6-12-13(11)16-9-4-8-15-12/h1,3,5-6,14H,4,7-10H2
InChIKeyLNMQJUSBKQUGRH-UHFFFAOYSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
CID 113243560
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266965
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine (CID 43583268) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine is C#CCNCc1cccc2c1OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine?
The InChIKey is LNMQJUSBKQUGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-7-14-10-11-5-3-6-12-13(11)16-9-4-8-15-12/h1,3,5-6,14H,4,7-10H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine has a molecular weight of 217.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 43583268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).