N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine

C18H25NO2 — CID 79342430

IUPACN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
SMILESCC(C)C(=Cc1ccc2c(c1)OCCCO2)CNC1CC1
InChIInChI=1S/C18H25NO2/c1-13(2)15(12-19-16-5-6-16)10-14-4-7-17-18(11-14)21-9-3-8-20-17/h4,7,10-11,13,16,19H,3,5-6,8-9,12H2,1-2H3
InChIKeyFDVZKIMIEKJLJV-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.64
Rot. Bonds5

About N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine (PubChem CID 79342430) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
PubChem CID79342430
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
SMILESCC(C)C(=Cc1ccc2c(c1)OCCCO2)CNC1CC1
InChIInChI=1S/C18H25NO2/c1-13(2)15(12-19-16-5-6-16)10-14-4-7-17-18(11-14)21-9-3-8-20-17/h4,7,10-11,13,16,19H,3,5-6,8-9,12H2,1-2H3
InChIKeyFDVZKIMIEKJLJV-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
CID 62714394
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093646
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine (CID 79342430) is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine is CC(C)C(=Cc1ccc2c(c1)OCCCO2)CNC1CC1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine?
The InChIKey is FDVZKIMIEKJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)15(12-19-16-5-6-16)10-14-4-7-17-18(11-14)21-9-3-8-20-17/h4,7,10-11,13,16,19H,3,5-6,8-9,12H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine?
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine has a molecular weight of 287.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine is sourced from PubChem (CID 79342430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).