1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine

C19H29N3O2 — CID 68973597

IUPAC1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine
SMILESC[C@H](CCN)N1CCC(NC2=COC=C(C3=CC=CCC3)O2)CC1
InChIInChI=1S/C19H29N3O2/c1-15(7-10-20)22-11-8-17(9-12-22)21-19-14-23-13-18(24-19)16-5-3-2-4-6-16/h2-3,5,13-15,17,21H,4,6-12,20H2,1H3/t15-/m1/s1
InChIKeyBDNNJWCMCHGJCK-OAHLLOKOSA-N
MW331.46 g/mol
LogP2.74
Rot. Bonds6

About 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine

1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine (PubChem CID 68973597) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine
PubChem CID68973597
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine
SMILESC[C@H](CCN)N1CCC(NC2=COC=C(C3=CC=CCC3)O2)CC1
InChIInChI=1S/C19H29N3O2/c1-15(7-10-20)22-11-8-17(9-12-22)21-19-14-23-13-18(24-19)16-5-3-2-4-6-16/h2-3,5,13-15,17,21H,4,6-12,20H2,1H3/t15-/m1/s1
InChIKeyBDNNJWCMCHGJCK-OAHLLOKOSA-N
XLogP2.74
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine?
The IUPAC name of 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine (CID 68973597) is 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine.
What is the SMILES notation for 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine?
The canonical SMILES for 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine is C[C@H](CCN)N1CCC(NC2=COC=C(C3=CC=CCC3)O2)CC1.
What is the InChIKey of 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine?
The InChIKey is BDNNJWCMCHGJCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(7-10-20)22-11-8-17(9-12-22)21-19-14-23-13-18(24-19)16-5-3-2-4-6-16/h2-3,5,13-15,17,21H,4,6-12,20H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine?
1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine has a molecular weight of 331.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-aminobutan-2-yl]-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)piperidin-4-amine is sourced from PubChem (CID 68973597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).