2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine

C15H25ClN2O — CID 83937594

IUPAC2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
SMILESCCOc1cc(C)c(Cl)cc1C(C)CC(CN)CN
InChIInChI=1S/C15H25ClN2O/c1-4-19-15-6-11(3)14(16)7-13(15)10(2)5-12(8-17)9-18/h6-7,10,12H,4-5,8-9,17-18H2,1-3H3
InChIKeyLBFOOYJVRYKANN-UHFFFAOYSA-N
MW284.83 g/mol
LogP3.07
Rot. Bonds7

About 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine

2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine (PubChem CID 83937594) has the molecular formula C15H25ClN2O and a molecular weight of 284.83 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
PubChem CID83937594
Molecular FormulaC15H25ClN2O
Molecular Weight284.83 g/mol
Exact Mass284.17
IUPAC Name2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
SMILESCCOc1cc(C)c(Cl)cc1C(C)CC(CN)CN
InChIInChI=1S/C15H25ClN2O/c1-4-19-15-6-11(3)14(16)7-13(15)10(2)5-12(8-17)9-18/h6-7,10,12H,4-5,8-9,17-18H2,1-3H3
InChIKeyLBFOOYJVRYKANN-UHFFFAOYSA-N
XLogP3.07
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
CID 83943408
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
2-(aminomethyl)-4-(5-chloro-2-ethoxy-4-methylphenyl)butan-1-ol
CID 83937598
2-[2-(4-methoxy-2,5-dimethylphenyl)propyl]propane-1,3-diamine
CID 83927774
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
CID 83937694
2-(aminomethyl)-4-(2-ethoxy-5-methylphenyl)pentan-1-ol
CID 83933625
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
6-(5-chloro-4-methyl-2-propoxyphenyl)heptan-3-amine
CID 83937721
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
2-(aminomethyl)-4-(5-chloro-2-methoxy-4-methylphenyl)hexan-1-ol
CID 83937477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine (CID 83937594) is 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine is CCOc1cc(C)c(Cl)cc1C(C)CC(CN)CN.
What is the InChIKey of 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine?
The InChIKey is LBFOOYJVRYKANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O/c1-4-19-15-6-11(3)14(16)7-13(15)10(2)5-12(8-17)9-18/h6-7,10,12H,4-5,8-9,17-18H2,1-3H3.
What are the key properties of 2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine?
2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine has a molecular weight of 284.83 g/mol, XLogP of 3.07, 7 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-4-methylphenyl)propyl]propane-1,3-diamine is sourced from PubChem (CID 83937594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).