[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone

C14H18ClNO3 — CID 107729122

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H18ClNO3/c1-9(15)10-4-6-16(7-5-10)14(19)11-2-3-12(17)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3
InChIKeyGYPMLATXEJHNNP-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.58
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone (PubChem CID 107729122) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
PubChem CID107729122
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
SMILESCC(Cl)C1CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C14H18ClNO3/c1-9(15)10-4-6-16(7-5-10)14(19)11-2-3-12(17)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3
InChIKeyGYPMLATXEJHNNP-UHFFFAOYSA-N
XLogP2.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
(3,4-dihydroxyphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107728739

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone (CID 107729122) is [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone is CC(Cl)C1CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
The InChIKey is GYPMLATXEJHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9(15)10-4-6-16(7-5-10)14(19)11-2-3-12(17)13(18)8-11/h2-3,8-10,17-18H,4-7H2,1H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone has a molecular weight of 283.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107729122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).