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

C13H19N3O3 — CID 62176642

IUPAC[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCC(CO)CC1
InChIInChI=1S/C13H19N3O3/c14-13-2-1-12(16(18)19)7-11(13)8-15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9,14H2
InChIKeyDNTUXHCTAPPOLP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds4

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

[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol (PubChem CID 62176642) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
PubChem CID62176642
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCC(CO)CC1
InChIInChI=1S/C13H19N3O3/c14-13-2-1-12(16(18)19)7-11(13)8-15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9,14H2
InChIKeyDNTUXHCTAPPOLP-UHFFFAOYSA-N
XLogP1.38
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
[1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidin-3-yl]methanol
CID 112628713
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol (CID 62176642) is [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol is Nc1ccc([N+](=O)[O-])cc1CN1CCC(CO)CC1.
What is the InChIKey of [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol?
The InChIKey is DNTUXHCTAPPOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-13-2-1-12(16(18)19)7-11(13)8-15-5-3-10(9-17)4-6-15/h1-2,7,10,17H,3-6,8-9,14H2.
What are the key properties of [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol?
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol has a molecular weight of 265.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 62176642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).