1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine

C16H27N3O — CID 154240902

IUPAC1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1(N)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H27N3O/c17-15-3-1-2-8-16(15,18)13-4-9-19(10-5-13)14-6-11-20-12-7-14/h1-3,8,13-15H,4-7,9-12,17-18H2
InChIKeyYYRDOBDEOZGTQU-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.03
Rot. Bonds2

About 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine

1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine (PubChem CID 154240902) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine
PubChem CID154240902
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=CC=CC1(N)C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C16H27N3O/c17-15-3-1-2-8-16(15,18)13-4-9-19(10-5-13)14-6-11-20-12-7-14/h1-3,8,13-15H,4-7,9-12,17-18H2
InChIKeyYYRDOBDEOZGTQU-UHFFFAOYSA-N
XLogP1.03
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-Ethoxycyclohexyl)piperidin-4-yl]-5-fluorocyclohexa-3,5-diene-1,2-diamine
CID 172760850
1-(2-methylpropyl)-1-N-(oxan-4-yl)cyclohexa-3,5-diene-1,2-diamine
CID 150689047
1-(3-Morpholin-4-ylpropyl)cyclohexa-3,5-diene-1,2-diamine
CID 175315142

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine (CID 154240902) is 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine is NC1C=CC=CC1(N)C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine?
The InChIKey is YYRDOBDEOZGTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c17-15-3-1-2-8-16(15,18)13-4-9-19(10-5-13)14-6-11-20-12-7-14/h1-3,8,13-15H,4-7,9-12,17-18H2.
What are the key properties of 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine?
1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine has a molecular weight of 277.41 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-yl)piperidin-4-yl]cyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 154240902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).