[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol

C17H25N3O5 — CID 133332906

IUPAC[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
SMILESCCCC1(C)CCCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O5/c1-4-6-17(3)7-5-8-18(11-17)16-14(19(22)23)9-13(10-21)12(2)15(16)20(24)25/h9,21H,4-8,10-11H2,1-3H3
InChIKeyKKJUZWQYZALKLS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.71
Rot. Bonds6

About [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol

[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol (PubChem CID 133332906) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
PubChem CID133332906
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
SMILESCCCC1(C)CCCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O5/c1-4-6-17(3)7-5-8-18(11-17)16-14(19(22)23)9-13(10-21)12(2)15(16)20(24)25/h9,21H,4-8,10-11H2,1-3H3
InChIKeyKKJUZWQYZALKLS-UHFFFAOYSA-N
XLogP3.71
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
[2-methyl-4-[2-(2-methylphenyl)morpholin-4-yl]-3,5-dinitrophenyl]methanol
CID 133354219
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol (CID 133332906) is [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol is CCCC1(C)CCCN(c2c([N+](=O)[O-])cc(CO)c(C)c2[N+](=O)[O-])C1.
What is the InChIKey of [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol?
The InChIKey is KKJUZWQYZALKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-6-17(3)7-5-8-18(11-17)16-14(19(22)23)9-13(10-21)12(2)15(16)20(24)25/h9,21H,4-8,10-11H2,1-3H3.
What are the key properties of [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol?
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol has a molecular weight of 351.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).