N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine

C16H25Cl3N2O — CID 92858851

IUPACN',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCN[C@@H](c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H25Cl3N2O/c1-4-21(5-2)12-6-11-20-15(16(17,18)19)13-7-9-14(22-3)10-8-13/h7-10,15,20H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOFRXUNGYDUXSGN-HNNXBMFYSA-N
MW367.75 g/mol
LogP4.43
Rot. Bonds9

About N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine

N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine (PubChem CID 92858851) has the molecular formula C16H25Cl3N2O and a molecular weight of 367.75 g/mol. Its IUPAC name is N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine
PubChem CID92858851
Molecular FormulaC16H25Cl3N2O
Molecular Weight367.75 g/mol
Exact Mass366.10
IUPAC NameN',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine
SMILESCCN(CC)CCCN[C@@H](c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H25Cl3N2O/c1-4-21(5-2)12-6-11-20-15(16(17,18)19)13-7-9-14(22-3)10-8-13/h7-10,15,20H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyOFRXUNGYDUXSGN-HNNXBMFYSA-N
XLogP4.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
CID 53426653
N-[4-[1,2-dichloro-2-(4-methoxyphenyl)-1-phenylethyl]phenyl]-N',N'-diethylethane-1,2-diamine
CID 21486702
2-[3-(diethylamino)propylamino]-1-phenylpropan-1-ol
CID 82312095
N',N'-diethyl-N-[1-(4-ethylphenyl)propyl]propane-1,3-diamine
CID 43309958
1-[3-(diethylamino)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901941
N-[1-(4-chlorophenyl)butyl]-N',N'-diethylpropane-1,3-diamine
CID 43102215
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
N-[bis(4-methoxyphenyl)methyl]-2-[butyl(ethyl)amino]acetamide
CID 34603328
N'-ethyl-N'-[(4-methoxyphenyl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 55133810
5-[1-(4-methoxyphenyl)propylamino]pentan-1-ol
CID 113350455
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine (CID 92858851) is N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine is CCN(CC)CCCN[C@@H](c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine?
The InChIKey is OFRXUNGYDUXSGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25Cl3N2O/c1-4-21(5-2)12-6-11-20-15(16(17,18)19)13-7-9-14(22-3)10-8-13/h7-10,15,20H,4-6,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine?
N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine has a molecular weight of 367.75 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 92858851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).