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

C18H31ClN2O — CID 83938859

IUPAC2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(C)C(C)C(CN)CN
InChIInChI=1S/C18H31ClN2O/c1-6-22-18-16(11(2)3)7-15(19)8-17(18)13(5)12(4)14(9-20)10-21/h7-8,11-14H,6,9-10,20-21H2,1-5H3
InChIKeyZAFKDEIROAVTRU-UHFFFAOYSA-N
MW326.91 g/mol
LogP4.14
Rot. Bonds8

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

2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine (PubChem CID 83938859) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
PubChem CID83938859
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC Name2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(C)C(C)C(CN)CN
InChIInChI=1S/C18H31ClN2O/c1-6-22-18-16(11(2)3)7-15(19)8-17(18)13(5)12(4)14(9-20)10-21/h7-8,11-14H,6,9-10,20-21H2,1-5H3
InChIKeyZAFKDEIROAVTRU-UHFFFAOYSA-N
XLogP4.14
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentan-1-amine
CID 83938867
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
CID 83940614
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
2-(aminomethyl)-4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexan-1-ol
CID 83938830
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
CID 83938841
2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol
CID 83938839
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine?
The IUPAC name of 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine (CID 83938859) is 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine is CCOc1c(C(C)C)cc(Cl)cc1C(C)C(C)C(CN)CN.
What is the InChIKey of 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine?
The InChIKey is ZAFKDEIROAVTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O/c1-6-22-18-16(11(2)3)7-15(19)8-17(18)13(5)12(4)14(9-20)10-21/h7-8,11-14H,6,9-10,20-21H2,1-5H3.
What are the key properties of 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine?
2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine has a molecular weight of 326.91 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 83938859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).