1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one

C17H25BrN2O2 — CID 119437251

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCC2C(C)N)c(Br)c1
InChIInChI=1S/C17H25BrN2O2/c1-12-6-7-16(14(18)11-12)22-10-8-17(21)20-9-4-3-5-15(20)13(2)19/h6-7,11,13,15H,3-5,8-10,19H2,1-2H3
InChIKeyLAFSRDLZVBCWFD-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one (PubChem CID 119437251) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
PubChem CID119437251
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCC2C(C)N)c(Br)c1
InChIInChI=1S/C17H25BrN2O2/c1-12-6-7-16(14(18)11-12)22-10-8-17(21)20-9-4-3-5-15(20)13(2)19/h6-7,11,13,15H,3-5,8-10,19H2,1-2H3
InChIKeyLAFSRDLZVBCWFD-UHFFFAOYSA-N
XLogP3.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.25
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
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 124691665
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119435674
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one (CID 119437251) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCCCC2C(C)N)c(Br)c1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
The InChIKey is LAFSRDLZVBCWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-12-6-7-16(14(18)11-12)22-10-8-17(21)20-9-4-3-5-15(20)13(2)19/h6-7,11,13,15H,3-5,8-10,19H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one has a molecular weight of 369.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 119437251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).