1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone

C8H15ClN2O — CID 130787939

IUPAC1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN)C(Cl)C1
InChIInChI=1S/C8H15ClN2O/c1-6(12)11-3-2-7(4-10)8(9)5-11/h7-8H,2-5,10H2,1H3
InChIKeyIDEPJTQPXTULRA-UHFFFAOYSA-N
MW190.67 g/mol
LogP0.42
Rot. Bonds1

About 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone

1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone (PubChem CID 130787939) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone
PubChem CID130787939
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN)C(Cl)C1
InChIInChI=1S/C8H15ClN2O/c1-6(12)11-3-2-7(4-10)8(9)5-11/h7-8H,2-5,10H2,1H3
InChIKeyIDEPJTQPXTULRA-UHFFFAOYSA-N
XLogP0.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-acetylpyrrolidin-3-yl)-2-aminoethanone
CID 115006793
(3R,4R)-4-(aminomethyl)-3-methylpiperidine-1-carboxylic acid
CID 70462326
1-[4-(hydroxymethyl)-3-sulfanylpiperidin-1-yl]ethanone
CID 131008445
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
1-(4-amino-3-methylpiperidin-1-yl)ethanone;hydrochloride
CID 71757060
1-[4-(aminomethyl)-3-methylpiperidin-1-yl]propan-1-one
CID 165476111
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3R)-3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 172646265
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
1-[(3R)-3-[2-aminoethyl(cyclopropyl)amino]pyrrolidin-1-yl]ethanone
CID 66565543
1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone (CID 130787939) is 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone is CC(=O)N1CCC(CN)C(Cl)C1.
What is the InChIKey of 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone?
The InChIKey is IDEPJTQPXTULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-6(12)11-3-2-7(4-10)8(9)5-11/h7-8H,2-5,10H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone?
1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone has a molecular weight of 190.67 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-chloropiperidin-1-yl]ethanone is sourced from PubChem (CID 130787939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).