(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol

C15H22Br2N4O2 — CID 135462404

IUPAC(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol
SMILESCC(C)(C)NC[C@@H](O)CO/N=C1\CCNc2nc(Br)c(Br)cc21
InChIInChI=1S/C15H22Br2N4O2/c1-15(2,3)19-7-9(22)8-23-21-12-4-5-18-14-10(12)6-11(16)13(17)20-14/h6,9,19,22H,4-5,7-8H2,1-3H3,(H,18,20)/b21-12+/t9-/m1/s1
InChIKeyXQXQRIPQTMLYCX-FSHZFVGBSA-N
MW450.18 g/mol
LogP2.89
Rot. Bonds5

About (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol

(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol (PubChem CID 135462404) has the molecular formula C15H22Br2N4O2 and a molecular weight of 450.18 g/mol. Its IUPAC name is (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol
PubChem CID135462404
Molecular FormulaC15H22Br2N4O2
Molecular Weight450.18 g/mol
Exact Mass448.01
IUPAC Name(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol
SMILESCC(C)(C)NC[C@@H](O)CO/N=C1\CCNc2nc(Br)c(Br)cc21
InChIInChI=1S/C15H22Br2N4O2/c1-15(2,3)19-7-9(22)8-23-21-12-4-5-18-14-10(12)6-11(16)13(17)20-14/h6,9,19,22H,4-5,7-8H2,1-3H3,(H,18,20)/b21-12+/t9-/m1/s1
InChIKeyXQXQRIPQTMLYCX-FSHZFVGBSA-N
XLogP2.89
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(E)-(7-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 135430593
1-(tert-butylamino)-3-(1,2-dihydrocyclopenta[a]naphthalen-3-ylideneamino)oxypropan-2-ol
CID 139652527
1-[(E)-[(2Z)-2-benzylidenecyclohexylidene]amino]oxy-3-(tert-butylamino)propan-2-ol
CID 19744136
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
1-(2-adamantylideneamino)oxy-3-(tert-butylamino)propan-2-ol
CID 574454
1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol
CID 115476145
1-[(Z)-(2-bromofluoren-9-ylidene)amino]oxy-3-(tert-butylamino)propan-2-ol;(Z)-but-2-enedioic acid
CID 90679588
1-(tert-butylamino)-3-[(E)-pyridin-3-ylmethylideneamino]oxypropan-2-ol
CID 10848361
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(2R)-1-(tert-butylamino)-3-[[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]oxypropan-2-ol
CID 129437551
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
1-(tert-butylamino)-3-[(E)-[2-(methoxymethyl)cyclohexylidene]amino]oxypropan-2-ol
CID 10356679

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol?
The IUPAC name of (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol (CID 135462404) is (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol is CC(C)(C)NC[C@@H](O)CO/N=C1\CCNc2nc(Br)c(Br)cc21.
What is the InChIKey of (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol?
The InChIKey is XQXQRIPQTMLYCX-FSHZFVGBSA-N. The full InChI is InChI=1S/C15H22Br2N4O2/c1-15(2,3)19-7-9(22)8-23-21-12-4-5-18-14-10(12)6-11(16)13(17)20-14/h6,9,19,22H,4-5,7-8H2,1-3H3,(H,18,20)/b21-12+/t9-/m1/s1.
What are the key properties of (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol?
(2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol has a molecular weight of 450.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(tert-butylamino)-3-[(E)-(6,7-dibromo-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]oxypropan-2-ol is sourced from PubChem (CID 135462404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).