2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine

C18H31ClN2O — CID 83938825

IUPAC2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(CC)CC(CN)CN
InChIInChI=1S/C18H31ClN2O/c1-5-14(7-13(10-20)11-21)17-9-15(19)8-16(12(3)4)18(17)22-6-2/h8-9,12-14H,5-7,10-11,20-21H2,1-4H3
InChIKeyNETRQMTZVLVTPA-UHFFFAOYSA-N
MW326.91 g/mol
LogP4.28
Rot. Bonds9

About 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine

2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine (PubChem CID 83938825) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
PubChem CID83938825
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(CC)CC(CN)CN
InChIInChI=1S/C18H31ClN2O/c1-5-14(7-13(10-20)11-21)17-9-15(19)8-16(12(3)4)18(17)22-6-2/h8-9,12-14H,5-7,10-11,20-21H2,1-4H3
InChIKeyNETRQMTZVLVTPA-UHFFFAOYSA-N
XLogP4.28
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexan-1-ol
CID 83938830
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
CID 83938859
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentan-1-amine
CID 83938867
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
CID 83943408
2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
CID 83931457
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
2-(aminomethyl)-4-(3,5-dichloro-2-ethoxyphenyl)pentan-1-ol
CID 83941192

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine (CID 83938825) is 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine is CCOc1c(C(C)C)cc(Cl)cc1C(CC)CC(CN)CN.
What is the InChIKey of 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine?
The InChIKey is NETRQMTZVLVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O/c1-5-14(7-13(10-20)11-21)17-9-15(19)8-16(12(3)4)18(17)22-6-2/h8-9,12-14H,5-7,10-11,20-21H2,1-4H3.
What are the key properties of 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine?
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine has a molecular weight of 326.91 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83938825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).