1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine

C18H29NO2 — CID 65447814

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
SMILESCCCCCCCCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-9-16(19)15-10-11-17-18(14-15)21-13-8-12-20-17/h10-11,14,16H,2-9,12-13,19H2,1H3
InChIKeyRQFLXEJMIXDUQE-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.60
Rot. Bonds8

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine (PubChem CID 65447814) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
PubChem CID65447814
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
SMILESCCCCCCCCC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-7-9-16(19)15-10-11-17-18(14-15)21-13-8-12-20-17/h10-11,14,16H,2-9,12-13,19H2,1H3
InChIKeyRQFLXEJMIXDUQE-UHFFFAOYSA-N
XLogP4.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-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

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64653919
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine (CID 65447814) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine is CCCCCCCCC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine?
The InChIKey is RQFLXEJMIXDUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-9-16(19)15-10-11-17-18(14-15)21-13-8-12-20-17/h10-11,14,16H,2-9,12-13,19H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine is sourced from PubChem (CID 65447814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).