(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

C13H18N2O — CID 713107

IUPAC(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,14H2,1H3/t10-/m0/s1
InChIKeyIBXPEPBLFYRMOV-JTQLQIEISA-N
MW218.30 g/mol
LogP2.28
Rot. Bonds1

About (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 713107) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID713107
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCCCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C13H18N2O/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,14H2,1H3/t10-/m0/s1
InChIKeyIBXPEPBLFYRMOV-JTQLQIEISA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
(4-aminophenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 30115915
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
(5-amino-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 102568289
(5-amino-2-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 81319885
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (CID 713107) is (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is C[C@H]1CCCCN1C(=O)c1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is IBXPEPBLFYRMOV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-4-2-3-9-15(10)13(16)11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,14H2,1H3/t10-/m0/s1.
What are the key properties of (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 218.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 713107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).