1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol

C13H17ClN2O3 — CID 115874215

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)5-2-6-15(9-13)8-10-3-4-11(14)7-12(10)16(18)19/h3-4,7,17H,2,5-6,8-9H2,1H3
InChIKeyJTHFJOVAIKXESS-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.60
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol

1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol (PubChem CID 115874215) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
PubChem CID115874215
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O3/c1-13(17)5-2-6-15(9-13)8-10-3-4-11(14)7-12(10)16(18)19/h3-4,7,17H,2,5-6,8-9H2,1H3
InChIKeyJTHFJOVAIKXESS-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136232
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol (CID 115874215) is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol is CC1(O)CCCN(Cc2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The InChIKey is JTHFJOVAIKXESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(17)5-2-6-15(9-13)8-10-3-4-11(14)7-12(10)16(18)19/h3-4,7,17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol has a molecular weight of 284.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 115874215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).