N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine

C15H20ClNO2 — CID 62708356

IUPACN-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1CC1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClNO2/c1-2-3-17-9-11-6-12(11)10-7-13(16)15-14(8-10)18-4-5-19-15/h7-8,11-12,17H,2-6,9H2,1H3
InChIKeyXLBUHGOVFBRLJJ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.21
Rot. Bonds5

About N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine

N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine (PubChem CID 62708356) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
PubChem CID62708356
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC NameN-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine
SMILESCCCNCC1CC1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClNO2/c1-2-3-17-9-11-6-12(11)10-7-13(16)15-14(8-10)18-4-5-19-15/h7-8,11-12,17H,2-6,9H2,1H3
InChIKeyXLBUHGOVFBRLJJ-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(7-chloro-1,3-benzodioxol-5-yl)cyclopropyl]methyl]propan-1-amine
CID 62708725
N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
CID 62704401
trans-(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 93299644
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-amine
CID 43810369
N-[[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713350
N-[[2-(furan-3-yl)cyclopropyl]methyl]propan-1-amine
CID 63208002
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711558
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637935
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
N-[[2-(5-chlorothiophen-2-yl)cyclopropyl]methyl]propan-1-amine
CID 62708727
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine (CID 62708356) is N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine is CCCNCC1CC1c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine?
The InChIKey is XLBUHGOVFBRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-17-9-11-6-12(11)10-7-13(16)15-14(8-10)18-4-5-19-15/h7-8,11-12,17H,2-6,9H2,1H3.
What are the key properties of N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine?
N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine has a molecular weight of 281.78 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]propan-1-amine is sourced from PubChem (CID 62708356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).