3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine

C14H21NO2 — CID 117343367

IUPAC3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCC1(C)COc2ccc(CCCN)cc2OC1
InChIInChI=1S/C14H21NO2/c1-14(2)9-16-12-6-5-11(4-3-7-15)8-13(12)17-10-14/h5-6,8H,3-4,7,9-10,15H2,1-2H3
InChIKeyPBORKQPDKFJPCF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.38
Rot. Bonds3

About 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine

3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine (PubChem CID 117343367) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
PubChem CID117343367
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
SMILESCC1(C)COc2ccc(CCCN)cc2OC1
InChIInChI=1S/C14H21NO2/c1-14(2)9-16-12-6-5-11(4-3-7-15)8-13(12)17-10-14/h5-6,8H,3-4,7,9-10,15H2,1-2H3
InChIKeyPBORKQPDKFJPCF-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)acetonitrile
CID 84785246
6-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hexan-1-amine
CID 65305565
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
4-(2,2-dimethyl-3,4-dihydrochromen-7-yl)butan-1-amine
CID 117339343
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
4-(3-aminopropyl)benzene-1,2-diamine
CID 82502911
4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416
6-butyl-2-(chloromethyl)-3H-1,4-benzodioxin-2-ol
CID 22934607

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine?
The IUPAC name of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine (CID 117343367) is 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine.
What is the SMILES notation for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine?
The canonical SMILES for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine is CC1(C)COc2ccc(CCCN)cc2OC1.
What is the InChIKey of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine?
The InChIKey is PBORKQPDKFJPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2)9-16-12-6-5-11(4-3-7-15)8-13(12)17-10-14/h5-6,8H,3-4,7,9-10,15H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine?
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine is sourced from PubChem (CID 117343367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).