1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol

C17H31N3O2 — CID 70892570

IUPAC1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCN(C(O)CCCCN)C1C=CC(N2CCC(O)CC2)=CC1
InChIInChI=1S/C17H31N3O2/c1-19(17(22)4-2-3-11-18)14-5-7-15(8-6-14)20-12-9-16(21)10-13-20/h5,7-8,14,16-17,21-22H,2-4,6,9-13,18H2,1H3
InChIKeyRJTGVQOMRHVYEO-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.03
Rot. Bonds7

About 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol

1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol (PubChem CID 70892570) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol
PubChem CID70892570
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol
SMILESCN(C(O)CCCCN)C1C=CC(N2CCC(O)CC2)=CC1
InChIInChI=1S/C17H31N3O2/c1-19(17(22)4-2-3-11-18)14-5-7-15(8-6-14)20-12-9-16(21)10-13-20/h5,7-8,14,16-17,21-22H,2-4,6,9-13,18H2,1H3
InChIKeyRJTGVQOMRHVYEO-UHFFFAOYSA-N
XLogP1.03
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol (CID 70892570) is 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol is CN(C(O)CCCCN)C1C=CC(N2CCC(O)CC2)=CC1.
What is the InChIKey of 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
The InChIKey is RJTGVQOMRHVYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-19(17(22)4-2-3-11-18)14-5-7-15(8-6-14)20-12-9-16(21)10-13-20/h5,7-8,14,16-17,21-22H,2-4,6,9-13,18H2,1H3.
What are the key properties of 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol?
1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol has a molecular weight of 309.45 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-amino-1-hydroxypentyl)-methylamino]cyclohexa-1,5-dien-1-yl]piperidin-4-ol is sourced from PubChem (CID 70892570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).