N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

C22H30Cl2N2O2 — CID 17215073

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-8-11-25-15-17-13-20(24)22(21(14-17)27-3)28-16-18-9-6-7-10-19(18)23/h6-7,9-10,13-14,25H,4-5,8,11-12,15-16H2,1-3H3
InChIKeyAMDOQQCDJWLGLY-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.40
Rot. Bonds12

About N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 17215073) has the molecular formula C22H30Cl2N2O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID17215073
Molecular FormulaC22H30Cl2N2O2
Molecular Weight425.40 g/mol
Exact Mass424.17
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-8-11-25-15-17-13-20(24)22(21(14-17)27-3)28-16-18-9-6-7-10-19(18)23/h6-7,9-10,13-14,25H,4-5,8,11-12,15-16H2,1-3H3
InChIKeyAMDOQQCDJWLGLY-UHFFFAOYSA-N
XLogP5.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.40
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-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241597
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723998
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4717010
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332494

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 17215073) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is AMDOQQCDJWLGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O2/c1-4-26(5-2)12-8-11-25-15-17-13-20(24)22(21(14-17)27-3)28-16-18-9-6-7-10-19(18)23/h6-7,9-10,13-14,25H,4-5,8,11-12,15-16H2,1-3H3.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 425.40 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 17215073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).