1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol

C22H30N4O4 — CID 20760340

IUPAC1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol
SMILESNc1c(OCC(O)CNCC2CCN(Cc3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O4/c23-22-20(26(28)29)7-4-8-21(22)30-16-19(27)14-24-13-17-9-11-25(12-10-17)15-18-5-2-1-3-6-18/h1-8,17,19,24,27H,9-16,23H2
InChIKeyNLLIAGJCPIQDBV-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.42
Rot. Bonds10

About 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol

1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol (PubChem CID 20760340) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol
PubChem CID20760340
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol
SMILESNc1c(OCC(O)CNCC2CCN(Cc3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O4/c23-22-20(26(28)29)7-4-8-21(22)30-16-19(27)14-24-13-17-9-11-25(12-10-17)15-18-5-2-1-3-6-18/h1-8,17,19,24,27H,9-16,23H2
InChIKeyNLLIAGJCPIQDBV-UHFFFAOYSA-N
XLogP2.42
TPSA113.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-benzylpiperidin-4-yl)methylamino]-3-(2,3-diaminophenoxy)propan-2-ol
CID 20760339
(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol
CID 67748546
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
N-[2-[[2-hydroxy-3-(2-nitrophenoxy)propyl]amino]ethyl]-2,2-dimethylpropanamide
CID 13030882
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
1-[(1-benzylpiperidin-4-yl)amino]-3-(4-ethoxyphenoxy)propan-2-ol
CID 4969396

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol (CID 20760340) is 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol is Nc1c(OCC(O)CNCC2CCN(Cc3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol?
The InChIKey is NLLIAGJCPIQDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c23-22-20(26(28)29)7-4-8-21(22)30-16-19(27)14-24-13-17-9-11-25(12-10-17)15-18-5-2-1-3-6-18/h1-8,17,19,24,27H,9-16,23H2.
What are the key properties of 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol?
1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol is sourced from PubChem (CID 20760340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).