N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C17H27NO2 — CID 43129743

IUPACN-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCCCCCC(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-8-14(2)18-15-9-10-16-17(13-15)20-12-7-11-19-16/h9-10,13-14,18H,3-8,11-12H2,1-2H3
InChIKeyBNGYUXDYPZJLGW-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.62
Rot. Bonds7

About N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43129743) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43129743
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCCCCCCC(C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-8-14(2)18-15-9-10-16-17(13-15)20-12-7-11-19-16/h9-10,13-14,18H,3-8,11-12H2,1-2H3
InChIKeyBNGYUXDYPZJLGW-UHFFFAOYSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-octan-2-yl-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-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
CID 103868338
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066

Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43129743) is N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CCCCCCC(C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is BNGYUXDYPZJLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-5-6-8-14(2)18-15-9-10-16-17(13-15)20-12-7-11-19-16/h9-10,13-14,18H,3-8,11-12H2,1-2H3.
What are the key properties of N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 277.41 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).