[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride

C16H24ClFN2O2 — CID 119662913

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1F.Cl
InChIInChI=1S/C16H23FN2O2.ClH/c1-12-3-4-13(11-15(12)17)16(20)19-8-5-14(6-9-19)21-10-2-7-18;/h3-4,11,14H,2,5-10,18H2,1H3;1H
InChIKeyDGMWOHAEMDCCCC-UHFFFAOYSA-N
MW330.83 g/mol
LogP2.53
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride (PubChem CID 119662913) has the molecular formula C16H24ClFN2O2 and a molecular weight of 330.83 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
PubChem CID119662913
Molecular FormulaC16H24ClFN2O2
Molecular Weight330.83 g/mol
Exact Mass330.15
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1F.Cl
InChIInChI=1S/C16H23FN2O2.ClH/c1-12-3-4-13(11-15(12)17)16(20)19-8-5-14(6-9-19)21-10-2-7-18;/h3-4,11,14H,2,5-10,18H2,1H3;1H
InChIKeyDGMWOHAEMDCCCC-UHFFFAOYSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 119664685
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,4-dimethylphenyl)-2-fluorophenyl]methanone
CID 119663065
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516
[4-(2-chloroethoxy)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 82701395
[4-(3-aminopropoxy)piperidin-1-yl]-(1-benzothiophen-5-yl)methanone
CID 119662741
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride (CID 119662913) is [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride is Cc1ccc(C(=O)N2CCC(OCCCN)CC2)cc1F.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride?
The InChIKey is DGMWOHAEMDCCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2.ClH/c1-12-3-4-13(11-15(12)17)16(20)19-8-5-14(6-9-19)21-10-2-7-18;/h3-4,11,14H,2,5-10,18H2,1H3;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride has a molecular weight of 330.83 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119662913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).