N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

C18H27Cl3N2O2 — CID 17333054

IUPACN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C18H25ClN2O2.2ClH/c1-4-21(5-2)11-10-20-13-15-7-9-17(23-15)14-6-8-18(22-3)16(19)12-14;;/h6-9,12,20H,4-5,10-11,13H2,1-3H3;2*1H
InChIKeyNNBCVOSMXCEODW-UHFFFAOYSA-N
MW409.79 g/mol
LogP4.88
Rot. Bonds9

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17333054) has the molecular formula C18H27Cl3N2O2 and a molecular weight of 409.79 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17333054
Molecular FormulaC18H27Cl3N2O2
Molecular Weight409.79 g/mol
Exact Mass408.11
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1.Cl.Cl
InChIInChI=1S/C18H25ClN2O2.2ClH/c1-4-21(5-2)11-10-20-13-15-7-9-17(23-15)14-6-8-18(22-3)16(19)12-14;;/h6-9,12,20H,4-5,10-11,13H2,1-3H3;2*1H
InChIKeyNNBCVOSMXCEODW-UHFFFAOYSA-N
XLogP4.88
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 54.88
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-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724521
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207432
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-phenylethanamine
CID 4725324
2-[3-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214309
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156415
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1,2,4-triazol-4-amine
CID 4727079
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724459
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333023
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-1-phenylethanol;hydrochloride
CID 17333046
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 163327985

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17333054) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1.Cl.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is NNBCVOSMXCEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2.2ClH/c1-4-21(5-2)11-10-20-13-15-7-9-17(23-15)14-6-8-18(22-3)16(19)12-14;;/h6-9,12,20H,4-5,10-11,13H2,1-3H3;2*1H.
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 409.79 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17333054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).