1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one

C12H23ClN2O — CID 165440977

IUPAC1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one
SMILESCC(C)CC1CCN(C(=O)C(C)Cl)CC1N
InChIInChI=1S/C12H23ClN2O/c1-8(2)6-10-4-5-15(7-11(10)14)12(16)9(3)13/h8-11H,4-7,14H2,1-3H3
InChIKeyJMHPABKWVKEKBC-UHFFFAOYSA-N
MW246.78 g/mol
LogP1.84
Rot. Bonds3

About 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one

1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one (PubChem CID 165440977) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one
PubChem CID165440977
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one
SMILESCC(C)CC1CCN(C(=O)C(C)Cl)CC1N
InChIInChI=1S/C12H23ClN2O/c1-8(2)6-10-4-5-15(7-11(10)14)12(16)9(3)13/h8-11H,4-7,14H2,1-3H3
InChIKeyJMHPABKWVKEKBC-UHFFFAOYSA-N
XLogP1.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.84
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

[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclopentylmethanone
CID 165440990
1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 165440983
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclohexylmethanone
CID 165440986
1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995
(2R)-2-chloro-1-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129497185
1-[(3S,4R)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581968
1-[(3R,4S)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581965
2-chloro-1-(4-fluoropiperidin-1-yl)propan-1-one
CID 121200830
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-chloropropan-1-one
CID 121202079
(2S)-1-[(3aS,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-chloropropan-1-one
CID 129498671

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one (CID 165440977) is 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one is CC(C)CC1CCN(C(=O)C(C)Cl)CC1N.
What is the InChIKey of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one?
The InChIKey is JMHPABKWVKEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O/c1-8(2)6-10-4-5-15(7-11(10)14)12(16)9(3)13/h8-11H,4-7,14H2,1-3H3.
What are the key properties of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one?
1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one has a molecular weight of 246.78 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 165440977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).