(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C13H17ClN2O2 — CID 102954869

IUPAC(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1O
InChIInChI=1S/C13H17ClN2O2/c1-8-4-5-16(7-12(8)17)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12,17H,4-5,7,15H2,1H3
InChIKeyIHVJVFLFIGUAJQ-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.77
Rot. Bonds1

About (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102954869) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID102954869
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1O
InChIInChI=1S/C13H17ClN2O2/c1-8-4-5-16(7-12(8)17)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12,17H,4-5,7,15H2,1H3
InChIKeyIHVJVFLFIGUAJQ-UHFFFAOYSA-N
XLogP1.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
(5,6-dichloro-3-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900302
(2,6-dichloro-4-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348347
(6-bromonaphthalen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900236
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 102954869) is (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(N)c(Cl)c2)CC1O.
What is the InChIKey of (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is IHVJVFLFIGUAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-4-5-16(7-12(8)17)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12,17H,4-5,7,15H2,1H3.
What are the key properties of (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 268.74 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102954869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).