[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone

C17H25BrN2O2 — CID 119593508

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H25BrN2O2/c1-11(2)22-16-9-14(18)6-7-15(16)17(21)20-8-4-5-13(10-20)12(3)19/h6-7,9,11-13H,4-5,8,10,19H2,1-3H3
InChIKeyVAPPHJCAAATOSV-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.44
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone (PubChem CID 119593508) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
PubChem CID119593508
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H25BrN2O2/c1-11(2)22-16-9-14(18)6-7-15(16)17(21)20-8-4-5-13(10-20)12(3)19/h6-7,9,11-13H,4-5,8,10,19H2,1-3H3
InChIKeyVAPPHJCAAATOSV-UHFFFAOYSA-N
XLogP3.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-propan-2-yloxyphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 86839386
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone;hydrochloride
CID 119595202
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513786
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone (CID 119593508) is [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1cc(Br)ccc1C(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone?
The InChIKey is VAPPHJCAAATOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-11(2)22-16-9-14(18)6-7-15(16)17(21)20-8-4-5-13(10-20)12(3)19/h6-7,9,11-13H,4-5,8,10,19H2,1-3H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone has a molecular weight of 369.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 119593508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).