[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone

C16H23ClN2O2 — CID 81316588

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-9-13(11-14(17)10-12)16(20)19-6-3-15(4-7-19)21-8-2-5-18/h9-11,15H,2-8,18H2,1H3
InChIKeyQREZJWSJAQEXMK-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.62
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone (PubChem CID 81316588) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
PubChem CID81316588
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C16H23ClN2O2/c1-12-9-13(11-14(17)10-12)16(20)19-6-3-15(4-7-19)21-8-2-5-18/h9-11,15H,2-8,18H2,1H3
InChIKeyQREZJWSJAQEXMK-UHFFFAOYSA-N
XLogP2.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone (CID 81316588) is [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCC(OCCCN)CC2)c1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The InChIKey is QREZJWSJAQEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-9-13(11-14(17)10-12)16(20)19-6-3-15(4-7-19)21-8-2-5-18/h9-11,15H,2-8,18H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone has a molecular weight of 310.82 g/mol, XLogP of 2.62, 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-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 81316588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).