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

C14H19BrN2O3 — CID 114510984

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
SMILESCCC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCC1O
InChIInChI=1S/C14H19BrN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3
InChIKeyPZJAITYVJURATG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.95
Rot. Bonds4

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

1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol (PubChem CID 114510984) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
PubChem CID114510984
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
SMILESCCC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCC1O
InChIInChI=1S/C14H19BrN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3
InChIKeyPZJAITYVJURATG-UHFFFAOYSA-N
XLogP2.95
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.95
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'}

Analyze 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
2-[4-[(2-bromo-4-nitrophenyl)methyl]morpholin-2-yl]acetic acid
CID 66435837
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
1-[(2,5-dichlorophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511185

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol (CID 114510984) is 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol is CCC1CN(Cc2ccc([N+](=O)[O-])cc2Br)CCC1O.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
The InChIKey is PZJAITYVJURATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-10-8-16(6-5-14(10)18)9-11-3-4-12(17(19)20)7-13(11)15/h3-4,7,10,14,18H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol?
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol has a molecular weight of 343.22 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol is sourced from PubChem (CID 114510984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).