1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine

C14H21NO3 — CID 116715045

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
SMILESCCC(OC)C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-3-11(16-2)14(15)10-5-6-12-13(9-10)18-8-4-7-17-12/h5-6,9,11,14H,3-4,7-8,15H2,1-2H3
InChIKeyPRDYHVKBRQLMBR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine (PubChem CID 116715045) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
PubChem CID116715045
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
SMILESCCC(OC)C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-3-11(16-2)14(15)10-5-6-12-13(9-10)18-8-4-7-17-12/h5-6,9,11,14H,3-4,7-8,15H2,1-2H3
InChIKeyPRDYHVKBRQLMBR-UHFFFAOYSA-N
XLogP2.27
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
(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-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
CID 112629895
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
CID 64653602
1-(3,4-diethoxyphenyl)-2-methoxybutan-1-amine
CID 116715145

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine (CID 116715045) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine is CCC(OC)C(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine?
The InChIKey is PRDYHVKBRQLMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-11(16-2)14(15)10-5-6-12-13(9-10)18-8-4-7-17-12/h5-6,9,11,14H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 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)-2-methoxybutan-1-amine is sourced from PubChem (CID 116715045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).