4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol

C16H23N3O3 — CID 14293697

IUPAC4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESO=[N+]([O-])c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C16H23N3O3/c20-16-13(11-17-5-1-2-6-17)9-15(19(21)22)10-14(16)12-18-7-3-4-8-18/h9-10,20H,1-8,11-12H2
InChIKeyGKHFXCQVECXIQB-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.49
Rot. Bonds5

About 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol

4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol (PubChem CID 14293697) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
PubChem CID14293697
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILESO=[N+]([O-])c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C16H23N3O3/c20-16-13(11-17-5-1-2-6-17)9-15(19(21)22)10-14(16)12-18-7-3-4-8-18/h9-10,20H,1-8,11-12H2
InChIKeyGKHFXCQVECXIQB-UHFFFAOYSA-N
XLogP2.49
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol (CID 14293697) is 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol is O=[N+]([O-])c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1.
What is the InChIKey of 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is GKHFXCQVECXIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-16-13(11-17-5-1-2-6-17)9-15(19(21)22)10-14(16)12-18-7-3-4-8-18/h9-10,20H,1-8,11-12H2.
What are the key properties of 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol?
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 305.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 14293697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).