4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol

C18H31NO2 — CID 83940028

IUPAC4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol
SMILESCCCOc1ccc(CCC(O)C(N)CCC)c(C)c1C
InChIInChI=1S/C18H31NO2/c1-5-7-16(19)17(20)10-8-15-9-11-18(21-12-6-2)14(4)13(15)3/h9,11,16-17,20H,5-8,10,12,19H2,1-4H3
InChIKeyQEXBOBPBYYYXCQ-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.51
Rot. Bonds9

About 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol

4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol (PubChem CID 83940028) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol.

Molecular Properties

Compound Name4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol
PubChem CID83940028
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol
SMILESCCCOc1ccc(CCC(O)C(N)CCC)c(C)c1C
InChIInChI=1S/C18H31NO2/c1-5-7-16(19)17(20)10-8-15-9-11-18(21-12-6-2)14(4)13(15)3/h9,11,16-17,20H,5-8,10,12,19H2,1-4H3
InChIKeyQEXBOBPBYYYXCQ-UHFFFAOYSA-N
XLogP3.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dimethyl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83939972
1-(4-ethoxy-2,3-dimethylphenyl)hexane-3,4-diol
CID 83939907
4-amino-1-(3,4-diethoxyphenyl)heptan-3-ol
CID 83923629
1-(5-fluoro-2-propoxyphenyl)heptane-3,4-diol
CID 83944242
2-amino-4-(dimethylamino)-1-(2,3-dimethyl-4-propoxyphenyl)butan-1-ol
CID 83939948
4-amino-1-(2,4-dichlorophenyl)heptan-3-ol
CID 83928392
4-amino-1-(2-chlorophenyl)heptan-3-ol
CID 83924269
1-(2,3-dimethyl-4-propoxyphenyl)propan-1-ol
CID 82266399
5-amino-2-(3-methoxy-4-propoxyphenyl)octan-4-ol
CID 83938537
4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
CID 83921957
5-amino-2-(2,5-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83941032
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol?
The IUPAC name of 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol (CID 83940028) is 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol.
What is the SMILES notation for 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol?
The canonical SMILES for 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol is CCCOc1ccc(CCC(O)C(N)CCC)c(C)c1C.
What is the InChIKey of 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol?
The InChIKey is QEXBOBPBYYYXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-7-16(19)17(20)10-8-15-9-11-18(21-12-6-2)14(4)13(15)3/h9,11,16-17,20H,5-8,10,12,19H2,1-4H3.
What are the key properties of 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol?
4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol has a molecular weight of 293.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,3-dimethyl-4-propoxyphenyl)heptan-3-ol is sourced from PubChem (CID 83940028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).