3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine

C18H27NO2 — CID 115417710

IUPAC3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
SMILESCCCNC1CCC(C)c2cc3c(cc21)OCC(C)CO3
InChIInChI=1S/C18H27NO2/c1-4-7-19-16-6-5-13(3)14-8-17-18(9-15(14)16)21-11-12(2)10-20-17/h8-9,12-13,16,19H,4-7,10-11H2,1-3H3
InChIKeyNCHHNYMKNMKVCT-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.03
Rot. Bonds3

About 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine

3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (PubChem CID 115417710) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine.

Molecular Properties

Compound Name3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
PubChem CID115417710
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine
SMILESCCCNC1CCC(C)c2cc3c(cc21)OCC(C)CO3
InChIInChI=1S/C18H27NO2/c1-4-7-19-16-6-5-13(3)14-8-17-18(9-15(14)16)21-11-12(2)10-20-17/h8-9,12-13,16,19H,4-7,10-11H2,1-3H3
InChIKeyNCHHNYMKNMKVCT-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine with MolForge

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Related Compounds

8-methyl-N-propyl-3,6,7,8-tetrahydro-2H-cyclopenta[g][1,4]benzodioxin-6-amine
CID 63821748
7-chloro-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417608
7-ethyl-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113305796
7-ethoxy-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417532
5,6,7-trimethoxy-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417654
5-methyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 43511864
N-ethyl-8-methyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[g]naphthalen-5-amine
CID 113319273
7-bromo-8-methyl-N-propyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417484
7-bromo-4,5,8-trimethyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113305812
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
7-methyl-6-oxo-N-propyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478782
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235

Frequently Asked Questions

What is the IUPAC name of 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The IUPAC name of 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine (CID 115417710) is 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine.
What is the SMILES notation for 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The canonical SMILES for 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine is CCCNC1CCC(C)c2cc3c(cc21)OCC(C)CO3.
What is the InChIKey of 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
The InChIKey is NCHHNYMKNMKVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-7-19-16-6-5-13(3)14-8-17-18(9-15(14)16)21-11-12(2)10-20-17/h8-9,12-13,16,19H,4-7,10-11H2,1-3H3.
What are the key properties of 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine?
3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine has a molecular weight of 289.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-N-propyl-3,4,7,8,9,10-hexahydro-2H-benzo[h][1,5]benzodioxepin-7-amine is sourced from PubChem (CID 115417710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).