N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C13H17NO2 — CID 107906314

IUPACN-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESC=CC(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO2/c1-3-10(2)14-11-5-6-12-13(9-11)16-8-4-7-15-12/h3,5-6,9-10,14H,1,4,7-8H2,2H3
InChIKeyWELLDNUBZGWCRC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.83
Rot. Bonds3

About N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 107906314) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID107906314
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESC=CC(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO2/c1-3-10(2)14-11-5-6-12-13(9-11)16-8-4-7-15-12/h3,5-6,9-10,14H,1,4,7-8H2,2H3
InChIKeyWELLDNUBZGWCRC-UHFFFAOYSA-N
XLogP2.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.83
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 106756822
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 113482416

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 107906314) is N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is C=CC(C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is WELLDNUBZGWCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-10(2)14-11-5-6-12-13(9-11)16-8-4-7-15-12/h3,5-6,9-10,14H,1,4,7-8H2,2H3.
What are the key properties of N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 219.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 107906314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).