1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one

C18H28N2O2 — CID 119519131

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC(C(C)N)CC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-13-4-5-17(14(2)12-13)22-11-8-18(21)20-9-6-16(7-10-20)15(3)19/h4-5,12,15-16H,6-11,19H2,1-3H3
InChIKeyKGGRUZHKYSLXIM-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one (PubChem CID 119519131) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
PubChem CID119519131
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCC(C(C)N)CC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-13-4-5-17(14(2)12-13)22-11-8-18(21)20-9-6-16(7-10-20)15(3)19/h4-5,12,15-16H,6-11,19H2,1-3H3
InChIKeyKGGRUZHKYSLXIM-UHFFFAOYSA-N
XLogP2.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
3-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 86927635
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
3-(2,4-dimethylphenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]propan-1-one
CID 78851712
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119519550
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119517254
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one (CID 119519131) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCC(C(C)N)CC2)c(C)c1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
The InChIKey is KGGRUZHKYSLXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-4-5-17(14(2)12-13)22-11-8-18(21)20-9-6-16(7-10-20)15(3)19/h4-5,12,15-16H,6-11,19H2,1-3H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 119519131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).