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

C18H27BrN2O3 — CID 119662092

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(OCCCN)CC2)c(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-13-4-5-17(16(19)12-13)24-14(2)18(22)21-9-6-15(7-10-21)23-11-3-8-20/h4-5,12,14-15H,3,6-11,20H2,1-2H3
InChIKeyKTMONIIXRIHJSL-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.88
Rot. Bonds7

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one (PubChem CID 119662092) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
PubChem CID119662092
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCC(OCCCN)CC2)c(Br)c1
InChIInChI=1S/C18H27BrN2O3/c1-13-4-5-17(16(19)12-13)24-14(2)18(22)21-9-6-15(7-10-21)23-11-3-8-20/h4-5,12,14-15H,3,6-11,20H2,1-2H3
InChIKeyKTMONIIXRIHJSL-UHFFFAOYSA-N
XLogP2.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.88
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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 119664096
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119664095
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
2-(3-acetylphenoxy)-1-[4-(3-aminopropoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 119661893
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
CID 119663511
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one (CID 119662092) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one is Cc1ccc(OC(C)C(=O)N2CCC(OCCCN)CC2)c(Br)c1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
The InChIKey is KTMONIIXRIHJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-13-4-5-17(16(19)12-13)24-14(2)18(22)21-9-6-15(7-10-21)23-11-3-8-20/h4-5,12,14-15H,3,6-11,20H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one has a molecular weight of 399.33 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 119662092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).