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

C18H28BrClN2O3 — CID 119664231

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(OCCC(=O)N2CCC(OCCCN)CC2)c(Br)c1.Cl
InChIInChI=1S/C18H27BrN2O3.ClH/c1-14-3-4-17(16(19)13-14)24-12-7-18(22)21-9-5-15(6-10-21)23-11-2-8-20;/h3-4,13,15H,2,5-12,20H2,1H3;1H
InChIKeyCACBLNZTWDOXLP-UHFFFAOYSA-N
MW435.79 g/mol
LogP3.30
Rot. Bonds8

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119664231) has the molecular formula C18H28BrClN2O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119664231
Molecular FormulaC18H28BrClN2O3
Molecular Weight435.79 g/mol
Exact Mass434.10
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(OCCC(=O)N2CCC(OCCCN)CC2)c(Br)c1.Cl
InChIInChI=1S/C18H27BrN2O3.ClH/c1-14-3-4-17(16(19)13-14)24-12-7-18(22)21-9-5-15(6-10-21)23-11-2-8-20;/h3-4,13,15H,2,5-12,20H2,1H3;1H
InChIKeyCACBLNZTWDOXLP-UHFFFAOYSA-N
XLogP3.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 53.30
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]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119520359
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119662243
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 119662092
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
3-[3-[4-(3-aminopropoxy)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119664640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride (CID 119664231) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride is Cc1ccc(OCCC(=O)N2CCC(OCCCN)CC2)c(Br)c1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is CACBLNZTWDOXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3.ClH/c1-14-3-4-17(16(19)13-14)24-12-7-18(22)21-9-5-15(6-10-21)23-11-2-8-20;/h3-4,13,15H,2,5-12,20H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 435.79 g/mol, XLogP of 3.30, 8 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]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119664231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).