1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

C14H27ClN2O — CID 165440983

IUPAC1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)CC1CCN(C(=O)C(C)(C)CCl)CC1N
InChIInChI=1S/C14H27ClN2O/c1-10(2)7-11-5-6-17(8-12(11)16)13(18)14(3,4)9-15/h10-12H,5-9,16H2,1-4H3
InChIKeyVTSXOKMTOVKQSW-UHFFFAOYSA-N
MW274.84 g/mol
LogP2.47
Rot. Bonds4

About 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one

1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 165440983) has the molecular formula C14H27ClN2O and a molecular weight of 274.84 g/mol. Its IUPAC name is 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
PubChem CID165440983
Molecular FormulaC14H27ClN2O
Molecular Weight274.84 g/mol
Exact Mass274.18
IUPAC Name1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)CC1CCN(C(=O)C(C)(C)CCl)CC1N
InChIInChI=1S/C14H27ClN2O/c1-10(2)7-11-5-6-17(8-12(11)16)13(18)14(3,4)9-15/h10-12H,5-9,16H2,1-4H3
InChIKeyVTSXOKMTOVKQSW-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 52.47
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-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one
CID 165440977
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclopentylmethanone
CID 165440990
[3-amino-4-(2-methylpropyl)piperidin-1-yl]-cyclohexylmethanone
CID 165440986
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
tert-butyl (3S,4R)-4-amino-3-(2-methylpropyl)piperidine-1-carboxylate
CID 123134891
1-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 165448432
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 63679178
1-(4-hydroxypiperidin-1-yl)-2,2,4-trimethylpentan-1-one
CID 111970406
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 63665687
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 55245823
N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]pentanamide
CID 108561890

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one (CID 165440983) is 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one is CC(C)CC1CCN(C(=O)C(C)(C)CCl)CC1N.
What is the InChIKey of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is VTSXOKMTOVKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2O/c1-10(2)7-11-5-6-17(8-12(11)16)13(18)14(3,4)9-15/h10-12H,5-9,16H2,1-4H3.
What are the key properties of 1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one?
1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 274.84 g/mol, XLogP of 2.47, 4 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]-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 165440983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).