2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

C13H17BrN2O3 — CID 106298468

IUPAC2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(Br)ccc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-9-1-2-10(11(15)7-9)12(18)16-13(8-17)3-5-19-6-4-13/h1-2,7,17H,3-6,8,15H2,(H,16,18)
InChIKeyPBBBGYDHQAPZEP-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.30
Rot. Bonds3

About 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide

2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 106298468) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID106298468
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
SMILESNc1cc(Br)ccc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C13H17BrN2O3/c14-9-1-2-10(11(15)7-9)12(18)16-13(8-17)3-5-19-6-4-13/h1-2,7,17H,3-6,8,15H2,(H,16,18)
InChIKeyPBBBGYDHQAPZEP-UHFFFAOYSA-N
XLogP1.30
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296663
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115883921
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]furan-3-carboxamide
CID 107091848
2,4-dibromo-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 113356722
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
5-bromo-2-chloro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764614
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 104630465

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide (CID 106298468) is 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is Nc1cc(Br)ccc1C(=O)NC1(CO)CCOCC1.
What is the InChIKey of 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is PBBBGYDHQAPZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-9-1-2-10(11(15)7-9)12(18)16-13(8-17)3-5-19-6-4-13/h1-2,7,17H,3-6,8,15H2,(H,16,18).
What are the key properties of 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide?
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 329.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 106298468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).