(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one

C16H22ClN3O — CID 11289792

IUPAC(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CC=CCC1
InChIInChI=1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/t15-/m0/s1
InChIKeyAIOHJGSPWFLIAI-HNNXBMFYSA-N
MW307.82 g/mol
LogP1.94
Rot. Bonds6

About (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one

(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 11289792) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID11289792
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CC=CCC1
InChIInChI=1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/t15-/m0/s1
InChIKeyAIOHJGSPWFLIAI-HNNXBMFYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one (CID 11289792) is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one is N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CC=CCC1.
What is the InChIKey of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is AIOHJGSPWFLIAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h1-2,4-7,15,19H,3,8-12,18H2/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one?
(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 307.82 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 11289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).