2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C16H24Cl2N2O3 — CID 156723137

IUPAC2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCO)C1.NCc1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H17NO2.C7H7Cl2NO/c1-8-3-2-5-10(7-8)9(12)4-6-11;8-5-1-4(3-10)7(11)2-6(5)9/h8,11H,2-7H2,1H3;1-2,11H,3,10H2/t8-;/m0./s1
InChIKeyYWRITTUTMKIFCW-QRPNPIFTSA-N
MW363.29 g/mol
LogP2.79
Rot. Bonds3

About 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 156723137) has the molecular formula C16H24Cl2N2O3 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID156723137
Molecular FormulaC16H24Cl2N2O3
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN(C(=O)CCO)C1.NCc1cc(Cl)c(Cl)cc1O
InChIInChI=1S/C9H17NO2.C7H7Cl2NO/c1-8-3-2-5-10(7-8)9(12)4-6-11;8-5-1-4(3-10)7(11)2-6(5)9/h8,11H,2-7H2,1H3;1-2,11H,3,10H2/t8-;/m0./s1
InChIKeyYWRITTUTMKIFCW-QRPNPIFTSA-N
XLogP2.79
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-hydroxyphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 154873747
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500183
N-[(3R)-1-[3-(4,5-dichloro-2-hydroxyphenyl)propanoyl]piperidin-3-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 147203332
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
N-(2,5-dichlorophenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113133995
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
3-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032840
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4062713
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
N-[3-(aminomethyl)-4-fluorophenyl]-3-methylpiperidine-1-carboxamide
CID 79159528

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 156723137) is 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is C[C@H]1CCCN(C(=O)CCO)C1.NCc1cc(Cl)c(Cl)cc1O.
What is the InChIKey of 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is YWRITTUTMKIFCW-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H17NO2.C7H7Cl2NO/c1-8-3-2-5-10(7-8)9(12)4-6-11;8-5-1-4(3-10)7(11)2-6(5)9/h8,11H,2-7H2,1H3;1-2,11H,3,10H2/t8-;/m0./s1.
What are the key properties of 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 363.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,5-dichlorophenol;3-hydroxy-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 156723137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).