[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol

C14H21N3O3 — CID 43586230

IUPAC[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C14H21N3O3/c1-15(2)12-5-7-16(8-6-12)14-4-3-13(17(19)20)9-11(14)10-18/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyLQANTJKETCVJOV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.62
Rot. Bonds4

About [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol

[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol (PubChem CID 43586230) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
PubChem CID43586230
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C14H21N3O3/c1-15(2)12-5-7-16(8-6-12)14-4-3-13(17(19)20)9-11(14)10-18/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyLQANTJKETCVJOV-UHFFFAOYSA-N
XLogP1.62
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol?
The IUPAC name of [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol (CID 43586230) is [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol is CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1.
What is the InChIKey of [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol?
The InChIKey is LQANTJKETCVJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15(2)12-5-7-16(8-6-12)14-4-3-13(17(19)20)9-11(14)10-18/h3-4,9,12,18H,5-8,10H2,1-2H3.
What are the key properties of [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol?
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol is sourced from PubChem (CID 43586230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).