N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine

C23H29NO3 — CID 4978939

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCC2(c3ccc4c(c3)OCCO4)CCOCC2)cc1
InChIInChI=1S/C23H29NO3/c1-2-5-19(6-3-1)7-4-12-24-18-23(10-13-25-14-11-23)20-8-9-21-22(17-20)27-16-15-26-21/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2
InChIKeyPKQHUWCGCPLXJG-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.73
Rot. Bonds7

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine (PubChem CID 4978939) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine
PubChem CID4978939
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine
SMILESc1ccc(CCCNCC2(c3ccc4c(c3)OCCO4)CCOCC2)cc1
InChIInChI=1S/C23H29NO3/c1-2-5-19(6-3-1)7-4-12-24-18-23(10-13-25-14-11-23)20-8-9-21-22(17-20)27-16-15-26-21/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2
InChIKeyPKQHUWCGCPLXJG-UHFFFAOYSA-N
XLogP3.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
CID 1076277
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979235
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 111883273
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 47078025
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine (CID 4978939) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine is c1ccc(CCCNCC2(c3ccc4c(c3)OCCO4)CCOCC2)cc1.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine?
The InChIKey is PKQHUWCGCPLXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-5-19(6-3-1)7-4-12-24-18-23(10-13-25-14-11-23)20-8-9-21-22(17-20)27-16-15-26-21/h1-3,5-6,8-9,17,24H,4,7,10-16,18H2.
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine has a molecular weight of 367.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 4978939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).