N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine

C20H27ClN2O — CID 4720085

IUPACN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H27ClN2O/c1-3-23(4-2)14-13-22-15-17-7-11-20(12-8-17)24-16-18-5-9-19(21)10-6-18/h5-12,22H,3-4,13-16H2,1-2H3
InChIKeySPXNNAPUQPPLKE-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.35
Rot. Bonds10

About N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 4720085) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID4720085
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H27ClN2O/c1-3-23(4-2)14-13-22-15-17-7-11-20(12-8-17)24-16-18-5-9-19(21)10-6-18/h5-12,22H,3-4,13-16H2,1-2H3
InChIKeySPXNNAPUQPPLKE-UHFFFAOYSA-N
XLogP4.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.35
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',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547
N',N'-diethyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethane-1,2-diamine
CID 4723300
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 45100113
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 17211516
2-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl-ethylamino]ethanol
CID 23395727
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
N',N'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 4720085) is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SPXNNAPUQPPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-3-23(4-2)14-13-22-15-17-7-11-20(12-8-17)24-16-18-5-9-19(21)10-6-18/h5-12,22H,3-4,13-16H2,1-2H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 346.90 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 4720085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).