1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol

C17H27N3O4 — CID 110905261

IUPAC1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCC(O)CN2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O4/c1-13-5-7-19(8-6-13)12-15(21)11-18-10-14-3-4-17(24-2)16(9-14)20(22)23/h3-4,9,13,15,18,21H,5-8,10-12H2,1-2H3
InChIKeyHOBDOSMVVZOAAR-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.79
Rot. Bonds8

About 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol

1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 110905261) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID110905261
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCOc1ccc(CNCC(O)CN2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O4/c1-13-5-7-19(8-6-13)12-15(21)11-18-10-14-3-4-17(24-2)16(9-14)20(22)23/h3-4,9,13,15,18,21H,5-8,10-12H2,1-2H3
InChIKeyHOBDOSMVVZOAAR-UHFFFAOYSA-N
XLogP1.79
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
1-[(4-fluorophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904890
4-[[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]methyl]-N-methylbenzamide
CID 110905164
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
1-[1-(2,5-dimethoxyphenyl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904967

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 110905261) is 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol is COc1ccc(CNCC(O)CN2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is HOBDOSMVVZOAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-13-5-7-19(8-6-13)12-15(21)11-18-10-14-3-4-17(24-2)16(9-14)20(22)23/h3-4,9,13,15,18,21H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 337.42 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 110905261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).