(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone

C26H40N2O3 — CID 159243348

IUPAC(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone
SMILESNC12CCCC(CO)(CC1)C2.O=C(CNC12CCCC(CO)(CC1)C2)c1ccccc1
InChIInChI=1S/C17H23NO2.C9H17NO/c19-13-16-7-4-8-17(12-16,10-9-16)18-11-15(20)14-5-2-1-3-6-14;10-9-3-1-2-8(6-9,7-11)4-5-9/h1-3,5-6,18-19H,4,7-13H2;11H,1-7,10H2
InChIKeyKUJGWQRDABCMHQ-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.57
Rot. Bonds6

About (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone

(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone (PubChem CID 159243348) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone.

Molecular Properties

Compound Name(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone
PubChem CID159243348
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone
SMILESNC12CCCC(CO)(CC1)C2.O=C(CNC12CCCC(CO)(CC1)C2)c1ccccc1
InChIInChI=1S/C17H23NO2.C9H17NO/c19-13-16-7-4-8-17(12-16,10-9-16)18-11-15(20)14-5-2-1-3-6-14;10-9-3-1-2-8(6-9,7-11)4-5-9/h1-3,5-6,18-19H,4,7-13H2;11H,1-7,10H2
InChIKeyKUJGWQRDABCMHQ-UHFFFAOYSA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone?
The IUPAC name of (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone (CID 159243348) is (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone.
What is the SMILES notation for (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone?
The canonical SMILES for (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone is NC12CCCC(CO)(CC1)C2.O=C(CNC12CCCC(CO)(CC1)C2)c1ccccc1.
What is the InChIKey of (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone?
The InChIKey is KUJGWQRDABCMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C9H17NO/c19-13-16-7-4-8-17(12-16,10-9-16)18-11-15(20)14-5-2-1-3-6-14;10-9-3-1-2-8(6-9,7-11)4-5-9/h1-3,5-6,18-19H,4,7-13H2;11H,1-7,10H2.
What are the key properties of (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone?
(5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone has a molecular weight of 428.62 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-bicyclo[3.2.1]octanyl)methanol;2-[[5-(hydroxymethyl)-1-bicyclo[3.2.1]octanyl]amino]-1-phenylethanone is sourced from PubChem (CID 159243348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).