N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C16H21NO2 — CID 43173317

IUPACN-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC(C1CC1)C1CC1)OCCCO2
InChIInChI=1S/C16H21NO2/c1-8-18-14-7-6-13(10-15(14)19-9-1)17-16(11-2-3-11)12-4-5-12/h6-7,10-12,16-17H,1-5,8-9H2
InChIKeyAALRHNDIKMQFLE-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.45
Rot. Bonds4

About N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43173317) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43173317
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1cc2c(cc1NC(C1CC1)C1CC1)OCCCO2
InChIInChI=1S/C16H21NO2/c1-8-18-14-7-6-13(10-15(14)19-9-1)17-16(11-2-3-11)12-4-5-12/h6-7,10-12,16-17H,1-5,8-9H2
InChIKeyAALRHNDIKMQFLE-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43307584
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 113482416
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-phenylacetamide
CID 78807692
N-[(1S)-1-cyclohexylbut-3-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 134956401
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43173317) is N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1cc2c(cc1NC(C1CC1)C1CC1)OCCCO2.
What is the InChIKey of N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is AALRHNDIKMQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-8-18-14-7-6-13(10-15(14)19-9-1)17-16(11-2-3-11)12-4-5-12/h6-7,10-12,16-17H,1-5,8-9H2.
What are the key properties of N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 259.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43173317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).