[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone

C16H23ClN2O2 — CID 107098277

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H23ClN2O2/c1-12-14(4-2-5-15(12)17)16(20)19-9-6-13(7-10-19)21-11-3-8-18/h2,4-5,13H,3,6-11,18H2,1H3
InChIKeyKWLAQYVWSOQHQX-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.62
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone (PubChem CID 107098277) 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-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
PubChem CID107098277
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C16H23ClN2O2/c1-12-14(4-2-5-15(12)17)16(20)19-9-6-13(7-10-19)21-11-3-8-18/h2,4-5,13H,3,6-11,18H2,1H3
InChIKeyKWLAQYVWSOQHQX-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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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chloro-2-methylphenoxy)ethanone
CID 119664301
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 79736213
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
CID 119662673
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119664331
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 119664349
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
(3-chloro-2-methylphenyl)-[4-[[(3R)-oxolan-3-yl]methoxy]piperidin-1-yl]methanone
CID 100703567
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 119662118
[4-(3-aminopropoxy)piperidin-1-yl]-(2-phenoxyphenyl)methanone;hydrochloride
CID 119662357

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone (CID 107098277) is [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone is Cc1c(Cl)cccc1C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
The InChIKey is KWLAQYVWSOQHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12-14(4-2-5-15(12)17)16(20)19-9-6-13(7-10-19)21-11-3-8-18/h2,4-5,13H,3,6-11,18H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-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-2-methylphenyl)methanone is sourced from PubChem (CID 107098277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).