[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone

C16H23BrN2O3 — CID 119663049

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H23BrN2O3/c1-21-15-11-12(17)3-4-14(15)16(20)19-8-5-13(6-9-19)22-10-2-7-18/h3-4,11,13H,2,5-10,18H2,1H3
InChIKeyRXYGZKXUYJGRQF-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.43
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone (PubChem CID 119663049) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
PubChem CID119663049
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
SMILESCOc1cc(Br)ccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H23BrN2O3/c1-21-15-11-12(17)3-4-14(15)16(20)19-8-5-13(6-9-19)22-10-2-7-18/h3-4,11,13H,2,5-10,18H2,1H3
InChIKeyRXYGZKXUYJGRQF-UHFFFAOYSA-N
XLogP2.43
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
[4-(3-aminopropoxy)piperidin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 79736339
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
[4-(3-aminopropoxy)piperidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677184
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone (CID 119663049) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone is COc1cc(Br)ccc1C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone?
The InChIKey is RXYGZKXUYJGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-21-15-11-12(17)3-4-14(15)16(20)19-8-5-13(6-9-19)22-10-2-7-18/h3-4,11,13H,2,5-10,18H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone has a molecular weight of 371.28 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone is sourced from PubChem (CID 119663049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).