N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C14H17NO2 — CID 113482416

IUPACN-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESC#CC(CC)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO2/c1-3-11(4-2)15-12-6-7-13-14(10-12)17-9-5-8-16-13/h1,6-7,10-11,15H,4-5,8-9H2,2H3
InChIKeyDOPGFTZDSWBTQH-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.67
Rot. Bonds3

About N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 113482416) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID113482416
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESC#CC(CC)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO2/c1-3-11(4-2)15-12-6-7-13-14(10-12)17-9-5-8-16-13/h1,6-7,10-11,15H,4-5,8-9H2,2H3
InChIKeyDOPGFTZDSWBTQH-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
CID 77026066
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 113482416) is N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is C#CC(CC)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is DOPGFTZDSWBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-11(4-2)15-12-6-7-13-14(10-12)17-9-5-8-16-13/h1,6-7,10-11,15H,4-5,8-9H2,2H3.
What are the key properties of N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 231.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 113482416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).