1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol

C14H19ClN2O3 — CID 114511012

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
SMILESCCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C14H19ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-7-12(15)3-4-13(11)17(19)20/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3
InChIKeyBNNZKYBTYMSGFR-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.84
Rot. Bonds4

About 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol

1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol (PubChem CID 114511012) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
PubChem CID114511012
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
SMILESCCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C14H19ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-7-12(15)3-4-13(11)17(19)20/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3
InChIKeyBNNZKYBTYMSGFR-UHFFFAOYSA-N
XLogP2.84
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.84
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-[(2,5-dichlorophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511185
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
1-[(5-chloro-2-nitrophenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305464
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol (CID 114511012) is 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol is CCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1O.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The InChIKey is BNNZKYBTYMSGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-7-12(15)3-4-13(11)17(19)20/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol has a molecular weight of 298.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol is sourced from PubChem (CID 114511012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).