3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol

C19H31N3O4 — CID 129181102

IUPAC3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCC(NC(C(C)C)C(C)(C)O)CC1
InChIInChI=1S/C19H31N3O4/c1-13(2)18(19(3,4)23)20-14-8-10-21(11-9-14)16-7-6-15(22(24)25)12-17(16)26-5/h6-7,12-14,18,20,23H,8-11H2,1-5H3
InChIKeyBUAVVBNNRBLIOL-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.96
Rot. Bonds7

About 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol

3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol (PubChem CID 129181102) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
PubChem CID129181102
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCC(NC(C(C)C)C(C)(C)O)CC1
InChIInChI=1S/C19H31N3O4/c1-13(2)18(19(3,4)23)20-14-8-10-21(11-9-14)16-7-6-15(22(24)25)12-17(16)26-5/h6-7,12-14,18,20,23H,8-11H2,1-5H3
InChIKeyBUAVVBNNRBLIOL-UHFFFAOYSA-N
XLogP2.96
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
CID 90166108
methyl 1-(2-methoxy-4-nitrophenyl)azetidine-2-carboxylate
CID 112581424
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
[3,3,5,5-tetradeuterio-1-(2-methoxy-4-nitrophenyl)piperidin-4-yl] methanesulfonate
CID 156665043
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
1-bromo-2-methoxy-4-nitrobenzene;1-ethyl-4-(2-methoxy-4-nitrophenyl)piperazine
CID 158670108
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
CID 133337514

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The IUPAC name of 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol (CID 129181102) is 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol.
What is the SMILES notation for 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The canonical SMILES for 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol is COc1cc([N+](=O)[O-])ccc1N1CCC(NC(C(C)C)C(C)(C)O)CC1.
What is the InChIKey of 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
The InChIKey is BUAVVBNNRBLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-13(2)18(19(3,4)23)20-14-8-10-21(11-9-14)16-7-6-15(22(24)25)12-17(16)26-5/h6-7,12-14,18,20,23H,8-11H2,1-5H3.
What are the key properties of 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol?
3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol has a molecular weight of 365.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]amino]-2,4-dimethylpentan-2-ol is sourced from PubChem (CID 129181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).