N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine

C16H23ClN2O2 — CID 103637935

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1cc(Cl)c2c(c1)OCCO2)C1CC1
InChIInChI=1S/C16H23ClN2O2/c1-2-19(13-3-4-13)6-5-18-11-12-9-14(17)16-15(10-12)20-7-8-21-16/h9-10,13,18H,2-8,11H2,1H3
InChIKeyQOHSGLVPRCJPON-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.69
Rot. Bonds7

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (PubChem CID 103637935) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
PubChem CID103637935
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1cc(Cl)c2c(c1)OCCO2)C1CC1
InChIInChI=1S/C16H23ClN2O2/c1-2-19(13-3-4-13)6-5-18-11-12-9-14(17)16-15(10-12)20-7-8-21-16/h9-10,13,18H,2-8,11H2,1H3
InChIKeyQOHSGLVPRCJPON-UHFFFAOYSA-N
XLogP2.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.69
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 78816728
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(3-chlorophenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637908
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454424

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (CID 103637935) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is CCN(CCNCc1cc(Cl)c2c(c1)OCCO2)C1CC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The InChIKey is QOHSGLVPRCJPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-2-19(13-3-4-13)6-5-18-11-12-9-14(17)16-15(10-12)20-7-8-21-16/h9-10,13,18H,2-8,11H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine has a molecular weight of 310.83 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 103637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).