N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine

C18H27NO2 — CID 107001092

IUPACN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C
InChIInChI=1S/C18H27NO2/c1-4-8-19-17(14-12-18(14,2)3)13-6-7-15-16(11-13)21-10-5-9-20-15/h6-7,11,14,17,19H,4-5,8-10,12H2,1-3H3
InChIKeyUTSKTHZVVFPSFY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.93
Rot. Bonds5

About N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine (PubChem CID 107001092) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
PubChem CID107001092
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C
InChIInChI=1S/C18H27NO2/c1-4-8-19-17(14-12-18(14,2)3)13-6-7-15-16(11-13)21-10-5-9-20-15/h6-7,11,14,17,19H,4-5,8-10,12H2,1-3H3
InChIKeyUTSKTHZVVFPSFY-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001220
N-[(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 107001259
N-[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43495861
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
N-[(3-chloro-4-methylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107561829
N-[2,3-dihydro-1-benzofuran-5-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001033
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177185
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476866
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
N-[(2,2-dimethylcyclopropyl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 107001090

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine (CID 107001092) is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine.
What is the SMILES notation for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The canonical SMILES for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)OCCCO2)C1CC1(C)C.
What is the InChIKey of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The InChIKey is UTSKTHZVVFPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-8-19-17(14-12-18(14,2)3)13-6-7-15-16(11-13)21-10-5-9-20-15/h6-7,11,14,17,19H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.93, 5 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-7-yl-(2,2-dimethylcyclopropyl)methyl]propan-1-amine is sourced from PubChem (CID 107001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).