4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one

C18H29NO2 — CID 116582867

IUPAC4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
SMILESCCCOc1ccc(C(=O)CCC(CCC)CCN)cc1
InChIInChI=1S/C18H29NO2/c1-3-5-15(12-13-19)6-11-18(20)16-7-9-17(10-8-16)21-14-4-2/h7-10,15H,3-6,11-14,19H2,1-2H3
InChIKeyAQUQLIQFJFAZOE-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.20
Rot. Bonds11

About 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one

4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one (PubChem CID 116582867) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
PubChem CID116582867
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
SMILESCCCOc1ccc(C(=O)CCC(CCC)CCN)cc1
InChIInChI=1S/C18H29NO2/c1-3-5-15(12-13-19)6-11-18(20)16-7-9-17(10-8-16)21-14-4-2/h7-10,15H,3-6,11-14,19H2,1-2H3
InChIKeyAQUQLIQFJFAZOE-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
CID 134985627
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
5-amino-2-methyl-1-(4-propoxyphenyl)pentan-1-one
CID 116613497
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
6-amino-4-ethyl-1-(4-propan-2-ylphenyl)hexan-1-one
CID 116578308
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one (CID 116582867) is 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one is CCCOc1ccc(C(=O)CCC(CCC)CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one?
The InChIKey is AQUQLIQFJFAZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-5-15(12-13-19)6-11-18(20)16-7-9-17(10-8-16)21-14-4-2/h7-10,15H,3-6,11-14,19H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one?
4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one has a molecular weight of 291.44 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one is sourced from PubChem (CID 116582867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).