N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine

C16H25NO4 — CID 60870690

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO4/c1-18-10-11-19-7-2-6-17-13-14-4-5-15-16(12-14)21-9-3-8-20-15/h4-5,12,17H,2-3,6-11,13H2,1H3
InChIKeyWPCZWYPPAULBIQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.99
Rot. Bonds9

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 60870690) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
PubChem CID60870690
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO4/c1-18-10-11-19-7-2-6-17-13-14-4-5-15-16(12-14)21-9-3-8-20-15/h4-5,12,17H,2-3,6-11,13H2,1H3
InChIKeyWPCZWYPPAULBIQ-UHFFFAOYSA-N
XLogP1.99
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 106007539
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115660085
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine (CID 60870690) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine is COCCOCCCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is WPCZWYPPAULBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-18-10-11-19-7-2-6-17-13-14-4-5-15-16(12-14)21-9-3-8-20-15/h4-5,12,17H,2-3,6-11,13H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 295.38 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 60870690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).